formaldehyd
nitromethane
A
2-nitropropane-1,3-diol
B
2-hydroxymethyl-2-nitro-propane-1,3-diol
Conditions | Yield |
---|---|
With potassium fluoride; tetrabutylammomium bromide In isopropyl alcohol at 18 - 22℃; for 72h; | A 8% B 83% |
tetrachloromethane
formaldehyd
2,4,4-trimethyl-1-nitro-pentan-2-ol
ethanol
A
4,4-dimethyl-pentan-2-one
B
2-hydroxymethyl-2-nitro-propane-1,3-diol
formaldehyd
nitromethane
A
2-nitro-1-ethanol
B
2-nitropropane-1,3-diol
C
2-hydroxymethyl-2-nitro-propane-1,3-diol
formaldehyd
dl-2-hydroxy-3-nitropropanoic acid
2-hydroxymethyl-2-nitro-propane-1,3-diol
Conditions | Yield |
---|---|
With potassium carbonate at 25℃; | |
With sodium hydroxide; ethyl acetate |
formaldehyd
2-hydroxy-1-nitropropane
2-hydroxymethyl-2-nitro-propane-1,3-diol
Conditions | Yield |
---|---|
With potassium carbonate at 25℃; | |
With sodium hydroxide; ethyl acetate |
formaldehyd
2-nitropropane-1,3-diol
2-hydroxymethyl-2-nitro-propane-1,3-diol
Conditions | Yield |
---|---|
With alkali |
Conditions | Yield |
---|---|
With potassium carbonate at 25℃; | |
With sodium hydroxide; ethyl acetate |
formaldehyd
1-methyl-4-nitrosobenzene
1-nitromethylcyclohexanol
A
cyclohexanone
B
2-hydroxymethyl-2-nitro-propane-1,3-diol
formaldehyd
1-nitromethylcyclohexanol
2-hydroxymethyl-2-nitro-propane-1,3-diol
Conditions | Yield |
---|---|
With sodium hydroxide; water |
2-bromo-2-nitro-1,3-propanediol
A
2,2-dinitroethanol
B
methanol
C
formic acid
D
glycolic Acid
E
2-bromo-2-nitro-1-ethanol
F
2-hydroxymethyl-2-nitro-propane-1,3-diol
Conditions | Yield |
---|---|
With borax buffer In tert-butyl alcohol Rate constant; pH 8.98; |
Conditions | Yield |
---|---|
With potassium carbonate |
formaldehyd
2-nitropropane-1,3-diol
2-hydroxymethyl-2-nitro-propane-1,3-diol
formaldehyd
nitromethane
A
2-nitro-1-ethanol
B
2-nitropropane-1,3-diol
C
2-hydroxymethyl-2-nitro-propane-1,3-diol
formaldehyd
2-hydroxy-1-nitropropane
A
acetaldehyde
B
2-hydroxymethyl-2-nitro-propane-1,3-diol
formaldehyd
3-nitromethyl-pentan-3-ol
A
pentan-3-one
B
2-hydroxymethyl-2-nitro-propane-1,3-diol
formaldehyd
dl-2-hydroxy-3-nitropropanoic acid
A
Glyoxilic acid
B
2-hydroxymethyl-2-nitro-propane-1,3-diol
2-bromo-2-nitro-1,3-propanediol
A
methanol
B
formaldehyd
C
formic acid
D
glycolic Acid
E
2-bromo-2-nitro-1-ethanol
F
2-hydroxymethyl-2-nitro-propane-1,3-diol
Conditions | Yield |
---|---|
With potassium hydroxide Mechanism; |
A
phosphoric acid
B
2-hydroxymethyl-2-nitro-propane-1,3-diol
nitromethane
formaldehyde(methanol 44%, water 10%)
2-hydroxymethyl-2-nitro-propane-1,3-diol
Conditions | Yield |
---|---|
With triethylamine at 45 - 50℃; for 1h; |
2,2-dimethoxy-propane
2-hydroxymethyl-2-nitro-propane-1,3-diol
2,2-dimethyl-5-hydroxymethyl-5-nitro-1,3-dioxane
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In N,N-dimethyl-formamide at 20℃; for 15h; Inert atmosphere; | 99% |
With hydrogenchloride In acetonitrile | 82% |
tert-butyldimethylsilyl chloride
2-hydroxymethyl-2-nitro-propane-1,3-diol
tris(tert-butyldimethylsilyloxymethyl)nitromethane
Conditions | Yield |
---|---|
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile Ambient temperature; | 97% |
benzoyl chloride
2-hydroxymethyl-2-nitro-propane-1,3-diol
2-Benzoyloxymethyl-2-nitro-1,3-propanediol dibenzoate
Conditions | Yield |
---|---|
With triethylamine In 1,2-dichloro-ethane at 60℃; for 10h; Temperature; | 94% |
In pyridine at 70℃; for 15h; | 90% |
With pyridine In benzene |
2-hydroxymethyl-2-nitro-propane-1,3-diol
6-methoxy-3,4-dihydro-1(2H)-naphthalenone
1',2',3',4'-tetrahydro-5-hydroxymethyl-6'-methoxy-5-nitrospiro[1,3-dioxane-2,1'-naphthaline]
Conditions | Yield |
---|---|
With tetra-N-butylammonium tribromide; orthoformic acid triethyl ester In neat (no solvent) at 20℃; for 48h; | 89% |
cyclohexanone
2-hydroxymethyl-2-nitro-propane-1,3-diol
3-hydroxymethyl-3-nitro-1,5-dioxaspiro<5.5>undecane
Conditions | Yield |
---|---|
With boron trifluoride diethyl etherate In tetrahydrofuran at 20℃; | 88% |
With toluene-4-sulfonic acid In chloroform Heating; | 63.6% |
With toluene-4-sulfonic acid; benzene |
trifluoroborane diethyl ether
2-hydroxymethyl-2-nitro-propane-1,3-diol
2,2-dimethyl-5-hydroxymethyl-5-nitro-1,3-dioxane
Conditions | Yield |
---|---|
With nitrogen In acetone | 88% |
With nitrogen In acetone |
1,3,5-triethyl-1,3,5-triazacyclohexane
2-hydroxymethyl-2-nitro-propane-1,3-diol
3-ethyl-5-hydroxymethyl-5-nitrotetrahydro-1,3-oxazine
Conditions | Yield |
---|---|
87% |
Triethyl orthoacetate
2-hydroxymethyl-2-nitro-propane-1,3-diol
2-ethoxy-2-methyl-5-nitro-5-(hydroxymethyl)-1,3-dioxane
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In dichloromethane at 25℃; for 22h; | 87% |
benzaldehyde
2-hydroxymethyl-2-nitro-propane-1,3-diol
2-phenyl-5-(hydroxymethyl)-5-nitro-1,3-dioxane
Conditions | Yield |
---|---|
With boron trifluoride diethyl etherate In tetrahydrofuran at 20℃; | 86% |
With sulfuric acid | |
With hydrogenchloride; 2-methoxy-ethanol | |
With BF3•Et2O or p-toluenesulfonic acid |
2-hydroxymethyl-2-nitro-propane-1,3-diol
(2-methyl-5-nitro-1,3-dioxan-5-yl)methanol
Conditions | Yield |
---|---|
With hydrogenchloride; nitrogen In acetonitrile | 86% |
acetic anhydride
2-hydroxymethyl-2-nitro-propane-1,3-diol
1,3-Diacetoxy-2-(acetoxymethyl)-2-nitropropane
Conditions | Yield |
---|---|
With sulfuric acid Cooling with ice; | 85% |
With dmap; triethylamine In dichloromethane Ambient temperature; | 76% |
With pyridine |
Conditions | Yield |
---|---|
Stage #1: tert-butylamine; 2-hydroxymethyl-2-nitro-propane-1,3-diol In methanol at 0℃; for 0.5h; Stage #2: formaldehyd In methanol at 0 - 25℃; for 48h; | 83% |
tert-butoxycarbonylglycine p-nitrophenylester
2-hydroxymethyl-2-nitro-propane-1,3-diol
3'-hydroxy-2'-hydroxymethyl-2'-nitropropyl 2-N-(tert-butoxycarbonylamino)acetate
Conditions | Yield |
---|---|
With Theremomyces lanuginosus lipase immobilized on silica In 1,4-dioxane at 50℃; for 72h; Molecular sieve; Enzymatic reaction; regioselective reaction; | 80% |
cyclopentanone
2-hydroxymethyl-2-nitro-propane-1,3-diol
(8-nitro-6,10-dioxaspiro[4.5]dec-8-yl)methanol
Conditions | Yield |
---|---|
With boron trifluoride diethyl etherate In tetrahydrofuran at 20℃; | 80% |
With BF3•Et2O or p-toluenesulfonic acid |
formaldehyd
tert-butylamine
2-hydroxymethyl-2-nitro-propane-1,3-diol
3-tert-butyl-5-hydroxymethyl-5-nitrotetrahydro-1,3-oxazine
Conditions | Yield |
---|---|
In methanol at 0℃; | 78% |
(i) NaHCO3, (ii) /BRN= 605267/; Multistep reaction; | |
Mannich Aminomethylation; |
acetone
2-hydroxymethyl-2-nitro-propane-1,3-diol
2,2-dimethyl-5-hydroxymethyl-5-nitro-1,3-dioxane
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In benzene Heating; | 77% |
With boron trifluoride diethyl etherate In tetrahydrofuran at 20℃; | 73% |
With boron trifluoride diethyl etherate at 55℃; for 0.0833333h; | 72% |
3,4-dihydronaphthalene-1(2H)-one
2-hydroxymethyl-2-nitro-propane-1,3-diol
1',2',3',4'-tetrahydro-5-hydroxymethyl-5-nitrospiro[1,3-dioxane-2,1'-naphthaline]
Conditions | Yield |
---|---|
With tetra-N-butylammonium tribromide; orthoformic acid triethyl ester In neat (no solvent) at 20℃; for 48h; | 77% |
acetophenone
2-hydroxymethyl-2-nitro-propane-1,3-diol
(2-methyl-5-nitro-2-phenyl-[1,3]dioxan-5-yl)-methanol
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In benzene for 87h; Heating; | 76% |
With toluene-4-sulfonic acid; benzene |
Conditions | Yield |
---|---|
With acetic acid; zinc In ethanol at 0 - 60℃; for 10h; Inert atmosphere; Darkness; Molecular sieve; | 72% |
(i) NH4Cl, Zn, (ii) /BRN= 471223/; Multistep reaction; |
cobalt(II) diacetate tetrahydrate
acetonitrile
2-hydroxymethyl-2-nitro-propane-1,3-diol
Conditions | Yield |
---|---|
for 12h; Reflux; | 71.6% |
formaldehyd
cyclohexylamine
2-hydroxymethyl-2-nitro-propane-1,3-diol
1,3-dicyclohexyl 5-hydroxymethyl 5-nitrohexahydropyrimidine
Conditions | Yield |
---|---|
In water for 8h; Heating; | 71% |
1,1-Dichloroacetone
2-hydroxymethyl-2-nitro-propane-1,3-diol
2-(dichloromethyl)-2-methyl-5,5-dinitro-1,3-dioxane
Conditions | Yield |
---|---|
Stage #1: 1,1-Dichloroacetone; 2-hydroxymethyl-2-nitro-propane-1,3-diol With trifluoroborane diethyl ether In acetonitrile at 20 - 35℃; for 12h; Stage #2: With potassium hexacyanoferrate(III); sodium nitrite In water for 4h; | 70% |
methanesulfonyl chloride
2-hydroxymethyl-2-nitro-propane-1,3-diol
2-Methylsulfonyloxymethyl-2-nitro-1,3-propanediol dimethanesulfonate
Conditions | Yield |
---|---|
In pyridine at 0℃; for 14h; | 68% |
With pyridine |
N-methyl-2-(benzylamino)ethylamine
2-hydroxymethyl-2-nitro-propane-1,3-diol
1-benzyl-6-hydroxymethyl-4-methyl-6-nitrohexahydro-1H-1,4-diazepine
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In water at 50℃; for 2h; | 68% |
With sodium hydrogencarbonate In water |
chloroacetone
2-hydroxymethyl-2-nitro-propane-1,3-diol
2-chloromethyl-2-methyl-5,5-dinitro-1,3-dioxane
Conditions | Yield |
---|---|
Stage #1: chloroacetone; 2-hydroxymethyl-2-nitro-propane-1,3-diol With trifluoroborane diethyl ether In acetonitrile at 20 - 35℃; for 1.5h; Stage #2: With potassium hexacyanoferrate(III); sodium nitrite In water for 2h; | 66% |
Dimethoxymethane
2-hydroxymethyl-2-nitro-propane-1,3-diol
(5-nitro-1,3-dioxan-5-yl)methanol
Conditions | Yield |
---|---|
Acidic conditions; | 63% |
With toluene-4-sulfonic acid; lithium bromide 1.) 21 deg C, 40 min, 2.) 60 deg C, 10 min; | 51% |
Conditions | Yield |
---|---|
With acetic acid; zinc In ethanol for 92h; | 62% |
Conditions | Yield |
---|---|
In acetonitrile at 20℃; for 1.5h; | 62% |
Conditions | Yield |
---|---|
Stage #1: 2-hydroxymethyl-2-nitro-propane-1,3-diol With sodium hydride In N,N-dimethyl-formamide; mineral oil at -5 - 10℃; for 1h; Stage #2: benzyl bromide In N,N-dimethyl-formamide; mineral oil at 20℃; | 61.3% |
Stage #1: 2-hydroxymethyl-2-nitro-propane-1,3-diol With sodium hydride In N,N-dimethyl-formamide; mineral oil at -5 - 10℃; for 1h; Stage #2: benzyl bromide In N,N-dimethyl-formamide; mineral oil at 20℃; | 61.3% |
Product Name: Tris(hydroxymethyl)nitromethane (CAS NO.126-11-4)
MF: C4H9NO5
MW: 151.12g/mol
Appearance: Odorless, white crystalline powder
Solubility in water: Soluble
Index of Refraction: 1.536
EINECS: 204-769-5
Density: 1.512 g/ml
Flash Point: 209.3 °C
Boiling Point: 445.6 °C
Melting Point: 160 °C
Merck: 14,9753
BRN: 742427
Index of Refraction: 1.536
Molar Refractivity: 31.17 cm3
Molar Volume: 99.9 cm3
Surface Tension: 76.1 dyne/cm
Enthalpy of Vaporization: 81.19 kJ/mol
Vapour Pressure: 8.21E-10 mmHg at 25°C
XLogP3-AA: -2.2
H-Bond Donor: 3
H-Bond Acceptor: 5
Structure Descriptors of Tris(hydroxymethyl)nitromethane (CAS NO.126-11-4):
IUPAC Name: 2-(hydroxymethyl)-2-nitropropane-1,3-diol
Canonical SMILES: C(C(CO)(CO)[N+](=O)[O-])O
InChI: InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2
InChIKey: OLQJQHSAWMFDJE-UHFFFAOYSA-N
Tris(hydroxymethyl)nitromethane (CAS NO.126-11-4) is used as inanimate objects with the disinfectant and bactericide. Used to follow the industrial water system, cut-elimination oil, non-protein gel and the slurry to inhibit multiplication of bacteria. Preparation of amine intermediates of drug relief.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 4gm/kg (4000mg/kg) | Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 11(1), Pg. 73, 1977. | |
mouse | LD50 | oral | 1900mg/kg (1900mg/kg) | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 1198, 1966. | |
rabbit | LDLo | oral | 250mg/kg (250mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION BEHAVIORAL: COMA | Journal of Industrial Hygiene and Toxicology. Vol. 22, Pg. 315, 1940. |
rat | LD50 | oral | 1900mg/kg (1900mg/kg) | Industrial Medicine and Surgery. Vol. 39, Pg. 56, 1970. |
Reported in EPA TSCA Inventory.
Poison by ingestion. Moderately toxic by intraperitoneal route. Probably an irritant. When heated to decomposition it emits toxic fumes of NOx. See also NITRO COMPOUNDS.
Safety information of Tris(hydroxymethyl)nitromethane (CAS NO.126-11-4):
Hazard Codes Xn
Risk Statements
36/37/38 Irritating to eyes, respiratory system and skin
20/21/22 Harmful by inhalation, in contact with skin and if swallowed
Safety Statements
26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36 Wear suitable protective clothing
WGK Germany 3
RTECS TY7350000
F 4.10
Tris(hydroxymethyl)nitromethane , its CAS NO. is 126-11-4, the synonyms are 1,1,1-Tris(hydroxymethyl)nitromethane ; 1,3-Propanediol,2-(hydroxymethyl)-2-nitro- ; 2-(Hydroxymethyl)-2-nitro-3-propanediol ; 2-(Hydroxymethyl)-2-nitropropane-1,3-diol ; 2-(Hydroxymethyl)-2-nitropropanediol ; Cimcool wafers . Keep containers closed when not in use.Whash thoroughly after handling.Chemical splash goggles in compliance with OSHA regulations are advised; however, OSHA regulations also permit other type safety glasses. Whre chemical resistant gloves. To prevent repeated or prolonged skin contact, wear impervious clothing and boots.
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