3-Bromo-2,2-dimethyl-1-propanol supplier

Name
3-Bromo-2,2-dimethyl-1-propanol
EINECS
CAS No. 40894-00-6
Article Data18
CAS DataBase
Density 1.371 g/cm³
Solubility
Melting Point
Formula C₅H₁₁BrO
Boiling Point 189.7 °C at 760 mmHg
Molecular Weight 167.046
Flash Point 75.6 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 2,2-Dimethyl-3-bromo-1-propanol;3-Bromo-2,2-dimethylpropanol;3-Bromoneopentylalcohol;NSC 127921;
PSA 20.23000
LogP 1.39980

Synthetic route

: 126-30-7
2,2-Dimethyl-1,3-propanediol

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

Conditions

Conditions	Yield
With pyridine; bromine; triphenylphosphine In chloroform for 12h; Ambient temperature;	88%
Stage #1: 2,2-Dimethyl-1,3-propanediol With hydrogen bromide at 110℃; for 1h; Stage #2: With acetic acid at 110℃; for 11h;	45%
Stage #1: 2,2-Dimethyl-1,3-propanediol With hydrogen bromide; acetic acid at 110℃; for 12h; Stage #2: With lithium hydroxide In 1,2-dimethoxyethane; water at 25℃; for 3h;	45%

: 1003-85-6
5.5-dimethyl-1,3,2-dioxathiane-2-oxide

: 60-29-7
diethyl ether

: phenylmagnesium bromide

A: 92-52-4
biphenyl

B: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

C: 945-51-7
1,1'-sulfinylbisbenzene

...Expand

: 3492-41-9
acetic acid (3-bromo-2,2-dimethyl-1-propyl)ester

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

Conditions

Conditions	Yield
With ethanol; hydrogen bromide

: 6921-35-3
3,3-dimethyloxetane

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

Conditions

Conditions	Yield
With hydrogen bromide

: tris-dimethylamino-(3-hydroxy-2,2-dimethyl-propoxy)-phosphonium; perchlorate

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

Conditions

Conditions	Yield
With butyltriethylammonium hydrogen sulfate In N,N-dimethyl-formamide at 100℃;

: tris-dimethylamino-(3-hydroxy-2,2-dimethyl-propoxy)-phosphonium; bromide

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

Conditions

Conditions	Yield
In benzene Heating;

: 64-19-7
acetic acid

: 126-30-7
2,2-Dimethyl-1,3-propanediol

A: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

B: 3492-41-9
acetic acid (3-bromo-2,2-dimethyl-1-propyl)ester

Conditions

Conditions	Yield
With hydrogen bromide for 8h; Heating; Title compound not separated from byproducts;

...Expand

: 126-30-7
2,2-Dimethyl-1,3-propanediol

A: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

B: 3492-41-9
acetic acid (3-bromo-2,2-dimethyl-1-propyl)ester

Conditions

Conditions	Yield
With lithium hydroxide; hydrogen bromide; acetic acid 1.) reflux, 8 h, 2.) water, DME, 3 h; Yield given. Multistep reaction;

: 10035-10-6, 12258-64-9
hydrogen bromide

: 126-30-7
2,2-Dimethyl-1,3-propanediol

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

Conditions

Conditions	Yield
at 100℃;

3-bromo-2.2-dimethyl-propanol-(1)-acetate: 3-bromo-2.2-dimethyl-propanol-(1)-acetate

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

Conditions

Conditions	Yield
With potassium hydroxide auf dem Wasserbad;

: 6921-35-3
3,3-dimethyloxetane

: 603-35-0
triphenylphosphine

A: 5434-27-5
1,3-dibromo-2,2-dimethyl-propane

B: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

C: 1414522-14-7
(3-bromo-2,2-dimethylpropoxy)triphenylphosphonium cation

Conditions

Conditions	Yield
With carbon tetrabromide In dichloromethane-d2 at 20℃; for 96h;	A 11 %Spectr. B 46 %Spectr. C 19 %Spectr.

...Expand

: 110-87-2
3,4-dihydro-2H-pyran

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 94957-75-2
3-tetrahydropyranyloxy-2,2-dimethyl-1-bromopropane

Conditions

Conditions	Yield
With pyridinium p-toluenesulfonate In dichloromethane at 20℃; for 16h;	100%
pyridinium p-toluenesulfonate In dichloromethane for 2h;	95%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 2843-17-6
3-bromo-2,2-dimethylpropionic acid

Conditions

Conditions	Yield
With nitric acid for 0.333333h; Ambient temperature; sonication;	100%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 1-Bromo-2,2-dimethyl-3-nitrooxy-propane

Conditions

Conditions	Yield
With nitric acid for 12h; Ambient temperature;	100%

3-bromo-2,2-dimethylpropionaldehyde: 3-bromo-2,2-dimethylpropionaldehyde

Conditions

Conditions	Yield
With pyridinium chlorochromate In dichloromethane at 20℃; for 18h;	98%
With silica gel; pyridinium chlorochromate In dichloromethane at 20℃; for 1h; Inert atmosphere;	97%
With sodium hypochlorite; sodium hydrogencarbonate; potassium bromide; 2,2,6,6-tetramethyl-piperidine-N-oxyl In dichloromethane; water Oxidation; cooling;	85%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 18162-48-6
tert-butyldimethylsilyl chloride

: 111849-25-3
1-bromo-3-<(tert-butyldimethylsilyl)oxy>-2,2-dimethylpropane

Conditions

Conditions	Yield
With dmap; triethylamine In dichloromethane for 12h; Ambient temperature;	97%
With dmap; triethylamine In dichloromethane at 20℃; for 16h;	95%
With dmap; triethylamine In dichloromethane

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 75-78-5
dimethylsilicon dichloride

: Bis-(3-bromo-2,2-dimethyl-propoxy)-dimethyl-silane

Conditions

Conditions	Yield
With pyridine at 0℃; for 1h;	95%

: 136918-14-4
phthalimide

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 111992-61-1
2-(3-bromo-2, 2-dimethylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione

Conditions

Conditions	Yield
With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 24h; Schlenk technique;	94%
With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 25℃; for 12h; Inert atmosphere;	51%
With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 25℃; for 12h; Inert atmosphere;	51%
With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 0 - 25℃; for 12h; Inert atmosphere;	51%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 51916-35-9
3-azido-2,2-dimethyl-1-propanol

Conditions

Conditions	Yield
With sodium azide In N,N-dimethyl-formamide at 60℃; for 12h;	90%
With sodium azide
With sodium azide In N,N-dimethyl-formamide at 20℃; for 20h;

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 333-20-0
potassium thioacyanate

: 132115-59-4
3-hydroxy-2,2-dimethyl-1-propylthiocyanate

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 130℃; for 4h;	89%
In methanol for 5h; Heating;	78%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 1,3-dioxoisoindolin-2-yl 2-methyl-2-phenylpropanoate

: [2-(3-bromo-2,2-dimethylpropoxy)propan-2-yl]benzene

Conditions

Conditions	Yield
With lithium tetrafluoroborate; 12-phenyl-12H-benzo[b]phenothiazine In acetonitrile at 0.4℃; for 12h; Irradiation; Inert atmosphere;	84%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 140-10-3
(E)-3-phenylacrylic acid

: 141508-75-0
2,2-dimethyl-3-hydroxypropyl trans-cinnamate

Conditions

Conditions	Yield
With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 4h; Esterification;	80%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 1067-52-3
tributyltin methoxide

: 40894-13-1
<3-Brom-2.2-dimethyl-propoxy-(1)>-tributyl-zinn

Conditions

Conditions	Yield
1:1; 50°C; <760 Torr;	70%
byproducts: CH3OH; heating of equimolar amts. of educts, removing of alc.;	70%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 682-00-8
tributyltin ethoxide

: 40894-13-1
<3-Brom-2.2-dimethyl-propoxy-(1)>-tributyl-zinn

Conditions

Conditions	Yield
byproducts: C2H5OH; heating of equimolar amts. of educts, removing of alc.;	70%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 23851-06-1, 23851-16-3
disodium 1,2-ethanedithiolate

: 2,2,9,9-tetramethyl-4,7-dithiadecan-1,10-diol

Conditions

Conditions	Yield
In ethanol for 12h; Heating;	69%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 5-amino-6-chloro-N-{[3-azabicyclo[3.1.0]hex-6-yl]methyl}chroman-8-carboxamide

: 5-amino-6-chloro-N-{[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}chroman-8-carboxamide

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In acetonitrile at 85℃;	62%

: 108-89-4
picoline

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: Br(1-)*C10H16NO(1+)

Conditions

Conditions	Yield
In ethanol for 2h; Heating / reflux;	59%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 74-88-4
methyl iodide

: 1-Bromo-3-methoxy-2,2-dimethylpropane

Conditions

Conditions	Yield
With sodium hydride In tetrahydrofuran; mineral oil at 0℃;	59%
Stage #1: 3-bromo-2,2-dimethyl-propan-1-ol With sodium hydride In tetrahydrofuran at 0℃; for 0.25h; Inert atmosphere; Stage #2: methyl iodide In tetrahydrofuran at 0 - 20℃; for 2h;

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 6921-35-3
3,3-dimethyloxetane

Conditions

Conditions	Yield
With potassium hydroxide In ethylene glycol at 60℃; for 1h; Heating;	54%
With potassium hydroxide at 130 - 180℃;
With potassium hydroxide
With Ph4SbOMe In 1,2-dichloro-ethane at 60℃; for 24h; sealed ampule;	78 % Chromat.

: 292638-84-7
styrene

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

1,3-dioxoisoindolin-2-yl 3,3-dimethylbutanoate: 1,3-dioxoisoindolin-2-yl 3,3-dimethylbutanoate

Conditions

Conditions	Yield
With lithium tetrafluoroborate; 12-[4-(trifluoromethyl)phenyl]-12H-benzo[b]phenothiazine In acetonitrile at 40℃; for 24h; Irradiation; Inert atmosphere; Sealed tube; regioselective reaction;	53%

...Expand

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 151266-23-8
4-amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidine

: 3-(4-amino-3-iodo-1H-pyrazolo-[3,4-d]pyrimidin-1-yl)-2,2-dimethylpropan-1-ol

Conditions

Conditions	Yield
With potassium carbonate; sodium iodide In N,N-dimethyl-formamide at 100℃; Inert atmosphere;	50%
With caesium carbonate In N,N-dimethyl-formamide at 70℃; for 18h;	37.4%

: (+/-)-cis-4-(4-{4-[(4-chloro-phenyl)-propionyl-amino]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl}-phenoxy)-butyric acid ethyl ester

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: (+/-)-cis-N-(4-chloro-phenyl)-N-{1-[4-(3-hydroxy-2,2-dimethyl-propoxy)-benzoyl]-2-methyl-1,2,3,4-tetrahydro-quinolin-4-yl}-acetamide

Conditions

Conditions	Yield
With potassium carbonate In DMF (N,N-dimethyl-formamide) at 20 - 95℃;	44%

: 530-48-3
1,1-Diphenylethylene

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 2,2-dimethyl-5,5-diphenylpent-4-en-1-ol

Conditions

Conditions	Yield
With [Au(μ-bis(diphenylphosphino)methane)]2(CF3SO3)2; sodium hydrogencarbonate; sodium L-ascorbate In acetonitrile at 20℃; Heck Reaction; UV-irradiation; Inert atmosphere;	43%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 52079-10-4, 66749-52-8, 123050-98-6, 60756-73-2
6-hydroxy-α-methyl-2-naphthaleneacetic acid

: C18H22O4

Conditions

Conditions	Yield
With caesium carbonate In N,N-dimethyl-formamide at 120℃; for 2h; Reagent/catalyst; Temperature; Solvent;	43%

: 906079-93-4
3-ethoxy-5-hydroxymethyl-phenol

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 909854-32-6
3-(3-ethoxy-5-hydroxymethyl-phenoxy)-2,2-dimethyl-propan-1-ol

Conditions

Conditions	Yield
With caesium carbonate; potassium iodide In N,N-dimethyl-formamide at 100℃; for 24h;	33%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 1345879-50-6
4-(4-(difluoromethoxy)-2-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-inden-1-one

: 1345879-54-0
4-[4-difluoromethoxy-2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxyphenyl]indan-1-one

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 80℃; for 16h;	30%

4-bromo-phenol: 4-bromo-phenol

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 279262-76-9
3-(4-bromophenoxy)-2,2-dimethylpropan-1-ol

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 90℃; for 48h; Inert atmosphere;	29%
With caesium carbonate; potassium iodide In N,N-dimethyl-formamide at 80 - 140℃;	22%
With caesium carbonate; potassium iodide In N,N-dimethyl-formamide at 100℃; for 4h;	22%

: 123-75-1
pyrrolidine

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 39067-46-4
2,2-dimethyl-3-pyrrolidino-propan-1-ol

Conditions

Conditions	Yield
With potassium carbonate at 90℃;	26%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 90-02-8
salicylaldehyde

: 2-(2,2-Dimethyl-3-hydroxypropoxy)benzaldehyde

Conditions

Conditions	Yield
With potassium carbonate In ethyl acetate; N,N-dimethyl-formamide	25%

: 40894-00-6
3-bromo-2,2-dimethyl-propan-1-ol

: 1345882-19-0
4-(3-hydroxy-2,4-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-one

: 1345880-11-6
4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydro-1H-inden-1-one

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 80℃; for 4h;	20%

3-Bromo-2,2-dimethyl-1-propanol Specification

The CAS register number of 3-Bromo-2,2-dimethyl-1-propanol is 40894-00-6. It also can be called as 1-Propanol,3-bromo-2,2-dimethyl- and the IUPAC name about this chemical is 3-bromo-2,2-dimethylpropan-1-ol. The molecular formula about this chemical is C₅H₁₁BrO and molecular weight is 167.04. It belongs to the following product categories, such as Industrial/Fine Chemicals; Alcohols; C2 to C6; Oxygen Compounds and so on.

Physical properties about 3-Bromo-2,2-dimethyl-1-propanol are: (1)ACD/LogP: 1.03; (2)ACD/LogD (pH 5.5): 1.03; (3)ACD/LogD (pH 7.4): 1.03; (4)ACD/BCF (pH 5.5): 3.59; (5)ACD/BCF (pH 7.4): 3.59; (6)ACD/KOC (pH 5.5): 86.82; (7)ACD/KOC (pH 7.4): 86.82; (8)#H bond acceptors: 1; (9)#H bond dnoors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 9.23Å²; (12)Index of Refraction: 1.477; (13)Molar Refractivity: 34.44 cm³; (14)Molar Volume: 121.8 cm³; (15)Polarizability: 13.65x10^-24cm³; (16)Surface Tension: 34.4 dyne/cm; (17)Enthalpy of Vaporization: 49.57 kJ/mol; (18)Boiling Point: 189.7 °C at 760 mmHg; (19)Vapour Pressure: 0.153 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2-dimethyl-propane-1,3-diol. This reaction will need reagent hydrobromic acid.

Uses of 3-Bromo-2,2-dimethyl-1-propanol: it can be used to produce 3,3-dimethyl-oxetan. This reaction will need reagent aqueous KOH-solution.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCC(C)(C)CO
(2)InChI: InChI=1/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
(3)InChIKey: KQOQXYPZBYTICM-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
(5)Std. InChIKey: KQOQXYPZBYTICM-UHFFFAOYSA-N

Product Name

3-Bromo-2,2-dimethyl-1-propanol

Synthetic route

3-Bromo-2,2-dimethyl-1-propanol Specification

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