3,4-Dimethylanisole

HCID 78411

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Basic information

CAS: 4685-47-6
Standard SMILES: COc1ccc(C)c(C)c1
InChIKey: LVUBSVWMOWKPDJ-UHFFFAOYSA-N
Molecular formula: C9H12O
Average molar mass: 136.19 g/mol
Monoisotopic mass: 136.088815

Names & identifiers

Preferred name: 3,4-Dimethylanisole
IUPAC: 4-methoxy-1,2-dimethylbenzene
English name: 3,4-DIMETHYLANISOLE
Molecular formula: C9H12O
Molecular weight: 136.19

Names & synonyms

3,4-Dimethylanisole4685-47-6Benzene, 4-methoxy-1,2-dimethyl-EINECS 225-142-2AI3-21149DTXSID70196964RefChem:486349DTXCID10119455225-142-24-Methoxy-1,2-dimethylbenzene4-Methoxy-1,2-dimethyl-benzeneMFCD00008396

Show more names

4-METHOXY-O-XYLENE3,4-Dimethylanisole,99%3,4-DiMethylanisole 99%3,4-DiMethylanisole, 99% 50GR3,4-dimethylbenzenemethylether3,4-Dimethylphenyl methyl ether

3,4-Dimethyl anisole1,2-DIMETHYL-4-METHOXYBENZENESCHEMBL833183,4-Dimethylanisole, 99%SCHEMBL13322155AS-57156CS-01530014-Methoxy-1,2-dimethylbenzene; 1,2-Dimethyl-4-methoxybenzene1-Methoxy-3,4-dimethylbenzene; 2-Methyl-4-methoxytoluene

Database identifiers

CAS: 4685-47-6
PubChem CID: 78411
DTXSID: DTXSID70196964
EC Number: 225-142-2
Nikkaji: J149.890H

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 101

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Physicochemical properties

Boiling point: 200 · 200-201 °C(lit.)
Density: 0.974 g/mL · 0.974 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.517(lit.)
Flash point: 168 °F · 168 °F
storage temp.: Sealed in dry,Room Temperature
form: liquid
BRN: 2040907 · 2040907
InChI: 1S/C9H12O/c1-7-4-5-9(10-3)6-8(7)2/h4-6H,1-3H3
InChIKey: LVUBSVWMOWKPDJ-UHFFFAOYSA-N
SMILES: COc1ccc(C)c(C)c1
CAS DataBase Reference: 4685 · 4685-47-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 227 · H227-H302-H315-H318-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338-P210e-P280a-P370+P378a-P403+P235-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-41-37/38-22
Safety Statements: 24 · 24/25-39-26
RIDADR: 1993 · 1993
WGK Germany: 3 · 3
HS Code: 29093090 · 29093090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
ridadr: 1993
hs_code: 29093090
risk_code: 36/37/38-41-37/38-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,Xn
safety_code: 24/25-39-26
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H302-H315-H318-H335
Precautionary statements: P261-P280-P305+P351+P338-P210e-P280a-P370+P378a-P403+P235-P501a