Clorofene supplier | CasNO.120-32-1

Name
Clorofene
EINECS 204-385-8
CAS No. 120-32-1
Article Data20
CAS DataBase
Density 1.22 g/cm³
Solubility <0.1 g/100 mL at 16 °C in water
Melting Point 46-49 °C(lit.)
Formula C₁₃H₁₁ClO
Boiling Point 339.6 °C at 760 mmHg
Molecular Weight 218.683
Flash Point 159.2 °C
Transport Information UN 3077 9/PG 3
Appearance white to light tan or pink flakes or white crystals
Safety 26-39-60-61-37/39
Risk Codes 22-37/38-41-50/53-51/53-36/37/38
Molecular Structure
Hazard Symbols Xn, N
Synonyms o-Cresol,4-chloro-a-phenyl- (6CI,7CI,8CI);2-Benzyl-4-chlorophenol;2-Hydroxy-5-chlorodiphenylmethane;4-Chloro-2-benzylphenol;4-Chloro-a-phenyl-o-cresol;5-Chloro-2-hydroxydiphenylmethane;Bio-Clave;Chlorophene;Clorofene;Clorophene;Ketolin H;NSC 59989;Neosabenyl;NipacideBCP;Nipacide BCP 50;Preventol BP;Santophen;Santophen 1;Septiphene;o-Benzyl-p-chlorophenol;p-Chloro-o-benzylphenol;
PSA 20.23000
LogP 3.63640

Synthetic route

: 106-48-9
4-chloro-phenol

: 100-51-6
benzyl alcohol

: 120-32-1
chlorophene

Conditions

Conditions	Yield
With sulfated zirconia at 140℃; for 1.5h;	88%
With aluminium trichloride; Petroleum ether at 20 - 35℃;

: 106-48-9
4-chloro-phenol

: 497949-70-9
benzyl N-phenyl-sulfamoylcarbamate

A: 120-32-1
chlorophene

B: 7700-27-8
4-chlorophenyl benzyl ether

Conditions

Conditions	Yield
at 120℃; for 5h; Friedel-Crafts alkylation;	A 19% B 25%

...Expand

: 100-39-0
benzyl bromide

: 106-48-9
4-chloro-phenol

A: 120-32-1
chlorophene

B: 40395-08-2
2,6-dibenzyl-4-chlorophenol

Conditions

Conditions	Yield
With zinc(II) chloride at 60℃; for 2h; Friedel-Crafts Alkylation; Inert atmosphere;	A 0.6% B 1.2%

...Expand

: 28994-41-4
o-Benzylphenol

: 120-32-1
chlorophene

Conditions

Conditions	Yield
With sulfuryl dichloride anschliessendes Erwaermen auf 100grad;

: 7700-27-8
4-chlorophenyl benzyl ether

A: 120-32-1
chlorophene

B: 101879-94-1
2,7-dichloro-9-phenyl-xanthene

C: 106-48-9
4-chloro-phenol

D: 108-88-3
toluene

Conditions

Conditions	Yield
at 260℃;

...Expand

: 100-44-7
benzyl chloride

: 1193-00-6
sodium 4-chlorophenolate

A: 120-32-1
chlorophene

B: 7700-27-8
4-chlorophenyl benzyl ether

Conditions

Conditions	Yield
With toluene

...Expand

: 124-41-4
sodium methylate

: 100-44-7
benzyl chloride

: 106-48-9
4-chloro-phenol

A: 120-32-1
chlorophene

B: 7700-27-8
4-chlorophenyl benzyl ether

Conditions

Conditions	Yield
With methanol Dampfbad;

...Expand

: 100-44-7
benzyl chloride

: 106-48-9
4-chloro-phenol

: 1193-00-6
sodium 4-chlorophenolate

A: 120-32-1
chlorophene

B: 7700-27-8
4-chlorophenyl benzyl ether

...Expand

: 100-44-7
benzyl chloride

: 106-48-9
4-chloro-phenol

: 120-32-1
chlorophene

Conditions

Conditions	Yield
With zinc(II) chloride at 60℃; zuletzt bei 90grad;
With aluminium trichloride; Petroleum ether at 20 - 35℃;
With iron(III) oxide

: 538-86-3
benzyl methyl ether

: 106-48-9
4-chloro-phenol

: 120-32-1
chlorophene

Conditions

Conditions	Yield
With zinc(II) chloride at 100℃; Ausschluss von Feuchtigkeit;

: 103-50-4
dibenzyl ether

: 106-48-9
4-chloro-phenol

: 120-32-1
chlorophene

Conditions

Conditions	Yield
With zinc(II) chloride at 100℃; Ausschluss von Feuchtigkeit;

: carbonic acid bis-(4-chloro-2-chloromethyl-phenyl ester)

: 71-43-2
benzene

: 120-32-1
chlorophene

Conditions

Conditions	Yield
With aluminium trichloride Hydrolyse des Reaktionsprodukts;

: 85-19-8
(5-chloro-2-hydroxyphenyl)phenylmethanone

: 120-32-1
chlorophene

Conditions

Conditions	Yield
(i) ClCO2Et, Et3N, (ii) NaBH4; Multistep reaction;

: 7446-70-0
aluminium trichloride

: 100-44-7
benzyl chloride

: 106-48-9
4-chloro-phenol

petroleum ether: petroleum ether

: 120-32-1
chlorophene

...Expand

: 7446-70-0
aluminium trichloride

: carbonic acid bis-(4-chloro-2-chloromethyl-phenyl ester)

: 71-43-2
benzene

: 120-32-1
chlorophene

Conditions

Conditions	Yield
at 20℃; zuletzt Behandeln bei Siedetemperatur;

...Expand

: 100-51-6
benzyl alcohol

BocNH-C(=NBoc)-SCH2-terminated resin: BocNH-C(=NBoc)-SCH2-terminated resin

: 120-32-1
chlorophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: tetrahydrofuran / 0.5 h / -10 °C 1.2: 78 percent / tetrahydrofuran / 2 h 2.1: 19 percent / 5 h / 120 °C View Scheme

: 39489-74-2
carbonic acid bis-(4-chloro-2-methyl-phenyl ester)

: 120-32-1
chlorophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: chlorine / 170 °C 2: AlCl3 / Hydrolyse des Reaktionsprodukts View Scheme

: 100-39-0
benzyl bromide

: 106-48-9
4-chloro-phenol

A: 1050575-40-0
C20H17ClO

B: 120-32-1
chlorophene

Conditions

Conditions	Yield
at 120℃; for 0.583333h; microwave irradiation;	A 11 % Chromat. B 43 % Chromat.

...Expand

: 100-39-0
benzyl bromide

: 106-48-9
4-chloro-phenol

A: 1050575-40-0
C20H17ClO

B: 120-32-1
chlorophene

C: 7700-27-8
4-chlorophenyl benzyl ether

D: benzyl 2-benzyl-4-chlorophenyl ether

Conditions

Conditions	Yield
With potassium carbonate at 120℃; for 0.583333h; microwave irradiation;	A 3 % Chromat. B 14 % Chromat. C 73 % Chromat. D 10 % Chromat.

...Expand

: 120-32-1
chlorophene

: 92044-51-4
C13H10ClNO3

Conditions

Conditions	Yield
With hydrogenchloride; potassium nitrate; sodium nitrite In diethyl ether; water for 2h;	100%

: 120-32-1
chlorophene

: 999-97-3
1,1,1,3,3,3-hexamethyl-disilazane

: (2-benzyl-4-chloro-phenoxy)-trimethyl-silane

Conditions

Conditions	Yield
With tetrabutylammonium phthalimide-N-oxyl In ethyl acetate for 0.416667h; Reflux;	95%

: 50-00-0
formaldehyd

: 120-32-1
chlorophene

: 1539-42-0
bis[(2-pyridyl)methyl]amine

: 2-benzyl-6-((bis(pyridin-2-ylmethyl)amino)methyl)-4-chlorophenol

Conditions

Conditions	Yield
In methanol for 14h; Mannich Aminomethylation; Reflux;	82%

...Expand

: 120-32-1
chlorophene

: 623-00-7
4-bromobenzenecarbonitrile

: 4-(2-benzyl-4-chlorophenoxy)benzonitrile

Conditions

Conditions	Yield
With 2-Picolinic acid; copper(l) iodide; potassium carbonate In N,N-dimethyl-formamide at 100℃; for 24h; Inert atmosphere;	75%

: 120-32-1
chlorophene

: 109-64-8
1,3-dibromo-propane

: 787576-03-8
2-benzyl-1-(3-bromo-propoxy)-4-chloro-benzene

Conditions

Conditions	Yield
With potassium carbonate In DMF (N,N-dimethyl-formamide) at 20 - 80℃; for 1h;	72%

: 120-32-1
chlorophene

: 2-benzyl-4-chlorophenylsulfamate

Conditions

Conditions	Yield
With formic acid; isocyanate de chlorosulfonyle In 1-methyl-pyrrolidin-2-one at 20℃; for 3h;	70%

: 120-32-1
chlorophene

: 540-51-2
2-bromoethanol

: 68032-82-6
2-benzyl-1-(2-bromoethoxy)-4-chlorobenzene

Conditions

Conditions	Yield
Stage #1: chlorophene With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 20℃; for 0.166667h; Mitsunobu reaction; Stage #2: 2-bromoethanol In tetrahydrofuran at 20℃; for 24h; Mitsunobu reaction;	67%
Stage #1: chlorophene With di-isopropyl azodicarboxylate; triphenylphosphine In tetrahydrofuran at 20℃; for 0.166667h; Stage #2: 2-bromoethanol In tetrahydrofuran at 20℃; for 24h;	67%

: 62668-02-4
(E)-1,3-diphenyl-2-propen-1-ol

: 120-32-1
chlorophene

: (E)-2-benzyl-4-chloro-6-(1,3-diphenylallyl)phenol

Conditions

Conditions	Yield
With perrhenic acid anhydride In acetonitrile at 80℃; for 7h; Friedel-Crafts Alkylation;	62%

: 120-32-1
chlorophene

: 137886-82-9
2,3,4,6-tetra-O-acetyl-5-thio-D-glucopyranose

: 4'-chloro-2'-benzylphenyl 2,3,4,6-tetra-O-acetyl-5-thio-β-D-glucopyranoside

Conditions

Conditions	Yield
With triphenylphosphine; diethylazodicarboxylate In toluene at 0 - 20℃; for 12h;	56%

: 120-32-1
chlorophene

: methyl 2-(4-(hydroxymethyl)-3,5-dimethylphenoxy)acetate

: methyl 2-(4-(3-benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy)acetate

Conditions

Conditions	Yield
With Dimethyl oxalate; manganese; 4,5-Diazafluoren-9-one; [1,1'-bis(diphenylphosphino)ferrocene]nickel(II) chloride In N,N-dimethyl-formamide at 80℃; for 35h; Glovebox; Inert atmosphere;	54%
With Dimethyl oxalate; 1,1'-bis-(diphenylphosphino)ferrocene; manganese; 4,5-Diazafluoren-9-one; [1,1'-bis(diphenylphosphino)ferrocene]nickel(II) chloride In N,N-dimethyl-formamide at 80℃; for 35h; Inert atmosphere; Sealed tube; chemoselective reaction;	54%

: 50-00-0
formaldehyd

: 120-32-1
chlorophene

: 6,6'-dibenzyl-4,4'-dichloro-2,2'-methanediyl-di-phenol

: 57630-57-6
hexane-1,6-disulfonyl chloride

: 120-32-1
chlorophene

: 104440-68-8
hexane-1,6-disulfonic acid bis-(2-benzyl-4-chloro-phenyl ester)

Conditions

Conditions	Yield
With sodium hydroxide

Clorofene Consensus Reports

Reported in EPA TSCA Inventory. Chlorophenol compounds are on the Community Right-To-Know List.

Clorofene Specification

The Clorophene, with the CAS registry number 120-32-1, is also known as 5-Chloro-2-hydroxydiphenylmethane. It belongs to the product categories of Phenoles and Thiophenoles; Alphabetic; B; BA - BH. Its EINECS registry number is 204-385-8. This chemical's molecular formula is C₁₃H₁₁ClO and molecular weight is 218.67884. Its IUPAC name is called 2-benzyl-4-chlorophenol. This chemical's classification codes are Agricultural Chemical; Disinfectant; Germicide, bactericide, disinfectant; Mutation data; Tumor data. It is white to light tan or pink flakes or white crystals. The product should be sealed and stored in cool and dry place. It should be protected from strong oxides. What's more, it can be use as agricultural chemicals and medicine intermediate.

Physical properties of Clorophene: (1)ACD/LogP: 4.42; (2)ACD/LogD (pH 5.5): 4.41; (3)ACD/LogD (pH 7.4): 4.41; (4)ACD/BCF (pH 5.5): 1333.58; (5)ACD/BCF (pH 7.4): 1328.51; (6)ACD/KOC (pH 5.5): 6004.56; (7)ACD/KOC (pH 7.4): 5981.75; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.612; (12)Molar Refractivity: 62.34 cm³; (13)Molar Volume: 179.2 cm³; (14)Surface Tension: 46.9 dyne/cm; (15)Density: 1.22 g/cm³; (16)Flash Point: 159.2 °C; (17)Enthalpy of Vaporization: 60.61 kJ/mol; (18)Boiling Point: 339.6 °C at 760 mmHg; (19)Vapour Pressure: 4.64E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health and may present an immediate or delayed danger to one or more components of the environment. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O
(2)InChI: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
(3)InChIKey: NCKMMSIFQUPKCK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LDLo	oral	3gm/kg (3000mg/kg)		National Technical Information Service. Vol. OTS0520317,
mouse	LD50	oral	65mg/kg (65mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Pharmacology and Toxicology. English translation of FATOAO. Vol. 22, Pg. 270, 1959.
mouse	LD50	subcutaneous	350mg/kg (350mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Pharmacology and Toxicology. English translation of FATOAO. Vol. 22, Pg. 270, 1959.
rabbit	LDLo	oral	620mg/kg (620mg/kg)		National Technical Information Service. Vol. OTS0518161,
rabbit	LDLo	skin	5010mg/kg (5010mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS LIVER: CHANGE IN GALL BLADDER STRUCTURE OR FUNCTION BLOOD: CHANGES IN SPLEEN	National Technical Information Service. Vol. OTS0520434,
rat	LC	inhalation	> 13200mg/m³/6 (13200mg/m³)		National Technical Information Service. Vol. OTS0520434,
rat	LD50	oral	1700mg/kg (1700mg/kg)		Journal of Pharmaceutical Sciences. Vol. 63, Pg. 1068, 1974.

Product Name

Clorofene

Synthetic route

Clorofene Consensus Reports

Clorofene Specification

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