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Clorofene

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Name

Clorofene

EINECS 204-385-8
CAS No. 120-32-1 Density 1.22 g/cm3
PSA 20.23000 LogP 3.63640
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 Molecular Structure of 120-32-1 (Clorofene) Hazard Symbols HarmfulXn, DangerousN
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;

Article Data 20

Clorofene Synthetic route

106-48-9

4-chloro-phenol

100-51-6

benzyl alcohol

120-32-1

chlorophene

Conditions
ConditionsYield
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
ConditionsYield
at 120℃; for 5h; Friedel-Crafts alkylation;A 19%
B 25%
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
ConditionsYield
With zinc(II) chloride at 60℃; for 2h; Friedel-Crafts Alkylation; Inert atmosphere;A 0.6%
B 1.2%
28994-41-4

o-Benzylphenol

120-32-1

chlorophene

Conditions
ConditionsYield
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
ConditionsYield
at 260℃;
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
ConditionsYield
With toluene
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
ConditionsYield
With methanol Dampfbad;
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

100-44-7

benzyl chloride

106-48-9

4-chloro-phenol

120-32-1

chlorophene

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

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.

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