CAS 1667-11-4 4-Phenylbenzyl chloride (HCID 15463)

Substructure search Find similar structures

Basic information

CAS: 1667-11-4
Standard SMILES: ClCc1ccc(-c2ccccc2)cc1
InChIKey: HLQZCRVEEQKNMS-UHFFFAOYSA-N
Molecular formula: C13H11Cl
Average molar mass: 202.68 g/mol
Monoisotopic mass: 202.05492803

Overview

structure given in first source

Names & identifiers

Preferred name: 4-Phenylbenzyl chloride
IUPAC: 1-(chloromethyl)-4-phenylbenzene
English name: 4-(Chloromethyl)biphenyl
Molecular formula: C13H11Cl
Molecular weight: 202.68

Names & synonyms

4-(Chloromethyl)biphenyl1667-11-44-Chloromethylbiphenyl4-Phenylbenzyl chloride3F1186UU0MNSC-16277RefChem:522002216-786-54-(Chloromethyl)-1,1'-biphenyl1,1'-Biphenyl, 4-(chloromethyl)-4-BIPHENYLMETHYL CHLORIDE1-(chloromethyl)-4-phenylbenzene

Show more names

4-Chloromethylbiphenp-phenylbenzylchloride

p-Phenylbenzyl chloride4-CmbBIPHENYL, 4-(CHLOROMETHYL)-MFCD00000917NSC 162774CMB4-(Chloromethyl)-1'-biphenyl4-(chloromethyl)-bipheny

Database identifiers

CAS: 1667-11-4
PubChem CID: 15463
DTXSID: DTXSID6075190
UNII: 3F1186UU0M
EC Number: 216-786-5
Nikkaji: J142B

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 70 · 70-73 °C (lit.)
Boiling point: 321.03 °C · 321.03°C (rough estimate)
Density: 1.1339 · 1.1339 (estimate)
refractive index: 1.5945 · 1.5945 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
form: solid
color: White
BRN: 1863327 · 1863327
InChI: InChI=1S/C13H11Cl/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2
InChIKey: HLQZCRVEEQKNMS-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)=CC=C(CCl)C=C1
CAS DataBase Reference: 1667 · 1667-11-4(CAS DataBase Reference)
FDA UNII: 3 F1186UU0M · 3F1186UU0M
NIST Chemistry Reference: 4 · Biphenyl, 4-(chloromethyl)-,(1667-11-4)
EPA Substance Registry System: 1 · 1,1'-Biphenyl, 4-(chloromethyl)- (1667-11-4)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: DV2087000
hs_code: 2903998090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 2 items

Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.

Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.

Applications · 1 item

Uses4-(Chloromethyl)biphenyl is an important biphenyl derivative, which has a wide range of applications in medicine, polymer liquid crystal and dyestuff. For example, it can be used to synthesize the non-steroidal anti-inflammatory drugs 4-biphenylacetic acid and fenbufen, and the anti-inflammatory and analgesic drug felbinacethyl.