alpha,4-Dichloroanisole

HCID 88801

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 21151-56-4
Standard SMILES: ClCOc1ccc(Cl)cc1
InChIKey: PJLGIZXAYTZSIZ-UHFFFAOYSA-N
Molecular formula: C7H6Cl2O
Average molar mass: 177.02 g/mol
Monoisotopic mass: 175.97957017

Names & identifiers

Preferred name: alpha,4-Dichloroanisole
IUPAC: 1-chloro-4-(chloromethoxy)benzene
English name: alpha,4-Dichloroanisole
Molecular formula: C7H6Cl2O
Molecular weight: 177.03

Names & synonyms

alpha,4-Dichloroanisole1-Chloro-4-(chloromethoxy)benzene21151-56-4DTXSID10175394EINECS 244-246-9RefChem:555009DTXCID4097885244-246-9Benzene, 1-chloro-4-(chloromethoxy)-.alpha.,para-DichloroanisoleMFCD00000883.alpha.,4-Dichloroanisole

Show more names

α,4-dichloroanisolealpha,4-Dichloroanisole,97%alpha,4-Dichloroanisole 97%alpha,4-Dichloroanisole1-Chloro-4-(chloromethoxy)benzene

4-chlorophenoxychloromethanealpha-Chloro-p-chloroanisolep-chlorophenoxymethyl chloride4-chlorophenoxymethyl chlorideSCHEMBL152253alpha,4-Dichloroanisole, 97%1-chloromethoxy-4-chlorobenzene1-chloromethoxy-4-chloro-benzene

Database identifiers

CAS: 21151-56-4
PubChem CID: 88801
DTXSID: DTXSID10175394
EC Number: 244-246-9
Nikkaji: J226.152I

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 89.6

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 29 · 29-30 °C(lit.)
Boiling point: 120 · 120-124 °C18 mm Hg(lit.)
Density: 1.297 · 1.2970 (rough estimate)
refractive index: 20 · n20/D 1.552(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
form: solid
InChI: 1S/C7H6Cl2O/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5H2
InChIKey: PJLGIZXAYTZSIZ-UHFFFAOYSA-N
SMILES: ClCOc1ccc(Cl)cc1
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Warning

H315 (97.6%): 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.