CAS 53874-66-1 3-Phenoxybenzyl chloride (HCID 93291)

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Basic information

CAS: 53874-66-1
Standard SMILES: ClCc1cccc(Oc2ccccc2)c1
InChIKey: QUYVTGFWFHQVRO-UHFFFAOYSA-N
Molecular formula: C13H11ClO
Average molar mass: 218.68 g/mol
Monoisotopic mass: 218.04984265

Names & identifiers

Preferred name: 3-Phenoxybenzyl chloride
IUPAC: 1-(chloromethyl)-3-phenoxybenzene
English name: 3-Phenoxybenzyl chloride
Molecular formula: C13H11ClO
Molecular weight: 218.68

Names & synonyms

3-Phenoxybenzyl chloride53874-66-11-(Chloromethyl)-3-phenoxybenzeneBenzene, 1-(chloromethyl)-3-phenoxy-DTXSID00202128Q8R767G4B4RefChem:95295DTXCID00124619258-831-1m-Phenoxybenzyl chloridePermethrin EP Impurity E3-Phenoxyphenylmethyl chloride

Show more names

AKOS BBS-00006407-3-phenoxybenzeneTIMTEC-BB SBB005575Permethrin Impurity E3-Phenoxybenzyl chloride,98%3-Phenoxybenzyl chloride 98%

MFCD000408663-(Chloromethyl)diphenyl ether52322-81-33-Phenoxybenzylchloride3-(chloromethyl)-1-phenoxybenzeneEINECS 258-831-1BRN 2212101m-phenoxy-benzyl chloride

Database identifiers

CAS: 53874-66-1
PubChem CID: 93291
DTXSID: DTXSID00202128
UNII: Q8R767G4B4
EC Number: 258-831-1
Nikkaji: J31.983J

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 177

Physicochemical properties

Boiling point: 141 · 141-142 °C (lit.)
Density: 1.189 g/mL · 1.189 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5900(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · Inert atmosphere,2-8°C
form: Liquid
Specific Gravity: 1.16 · 1.16
Appearance: Colorless to light yellow Liquid
Sensitive: Lachrymatory
BRN: 2212101 · 2212101
InChI: InChI=1S/C13H11ClO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2
InChIKey: QUYVTGFWFHQVRO-UHFFFAOYSA-N
SMILES: C1(CCl)=CC=CC(OC2=CC=CC=C2)=C1
CAS DataBase Reference: 53874 · 53874-66-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information3-Phenoxybenzyl chloride: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (100%)