Clorofene - CAS 120-32-1

Catalog:	BB004784
Product Name:	Clorofene
CAS:	120-32-1
Synonyms:	Phenol, 4-chloro-2-(phenylmethyl)-; Clorophene; 4-Chloro-2-(phenylmethyl)phenol; o-Cresol, 4-chloro-α-phenyl-; 2-Hydroxy-5-chlorodiphenylmethane; 4-Chloro-2-benzylphenol; 4-Chloro-α-phenyl-o-cresol; 5-Chloro-2-hydroxydiphenylmethane; Bio-Clave; Chlorophene; Ketolin H; Neosabenyl; Nipacide BCP; Nipacide BCP 50; NSC 59989; o-Benzyl-p-chlorophenol; p-Chloro-o-benzylphenol; Preventol BP; Santophen; Santophen 1; Septiphene; Septol

Technical Data

Related CAS:	8013-49-8 (Deleted CAS) 144246-47-9 (Deleted CAS)
IUPAC Name:	2-benzyl-4-chlorophenol
Description:	Clorofene is an antibacterial agent used in pharmaceuticals and personal care products in home, hospital, and veterinary disinfectant preparations.
Molecular Weight:	218.68
Molecular Formula:	C13H11ClO
Canonical SMILES:	C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O
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
InChI Key:	NCKMMSIFQUPKCK-UHFFFAOYSA-N
Boiling Point:	160-162°C at 3.5 Torr
Melting Point:	46-49°C
Flash Point:	185°C
Purity:	≥95%
Density:	1.220±0.06 g/cm3
Solubility:	Soluble in Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Appearance:	Pale Orange to Orange Solid
Storage:	Store at 2-8°C
Decomposition:	When heated to decomposition it emits toxic fumes of /hydrogen chloride
MDL:	MFCD00020140
LogP:	3.63640
Stability:	Stable.
Vapor Pressure:	0.1 mmHg at 68 °F

GHS Hazard Statement:	H315: Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P201, P202, P260, P261, P264, P271, P272, P273, P280, P281, P302+P352, P304+P312, P304+P340, P305+P351+P338, P308+P313, P310, P312, P314, P321, P332+P313, P333+P313, P362, P363, P391, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
EP-3843105-A1	Control device for aerosol nebulizer system	20191223
WO-2021122684-A1	Dodecandien-1-ol and dodecen-1-ol or mixtures thereof as aroma chemicals	20191220
EP-3838882-A1	2,4-diethylocta-2,6-dienal and its use as aroma chemical	20191218
WO-2021122674-A1	2,4-diethylocta-2,6-dienal and its use as aroma chemical	20191218
EP-3839024-A1	Agent system for the prevention of lime spots	20191217

PMID	Publication Date	Title	Journal
33049310	20210401	Evaluation of a multiplexed, multispecies nuclear receptor assay for chemical hazard assessment	Toxicology in vitro : an international journal published in association with BIBRA
29228274	20180401	Screening the ToxCast Phase 1 Chemical Library for Inhibition of Deiodinase Type 1 Activity	Toxicological sciences : an official journal of the Society of Toxicology
28728110	20171015	Development of a bioanalytical test battery for water quality monitoring: Fingerprinting identified micropollutants and their contribution to effects in surface water	Water research
23030395	20130101	Modeling the photodegradation of emerging contaminants in waters by UV radiation and UV/H2O2 system	Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering
22421800	20120901	Effect directed analysis and mixture effects of estrogenic compounds in a sediment of the river Elbe	Environmental science and pollution research international

Complexity:	189
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	218.0498427
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	218.0498427
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4