CAS 454-90-0 3-(Trifluoromethyl)anisole (HCID 96691)

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Basic information

CAS: 454-90-0
Standard SMILES: COc1cccc(C(F)(F)F)c1
InChIKey: XHONYVFDZSPELQ-UHFFFAOYSA-N
Molecular formula: C8H7F3O
Average molar mass: 176.14 g/mol
Monoisotopic mass: 176.0448995

Names & identifiers

Preferred name: 3-(Trifluoromethyl)anisole
IUPAC: 1-methoxy-3-(trifluoromethyl)benzene
English name: 3-(Trifluoromethyl)anisole
Molecular formula: C8H7F3O
Molecular weight: 176.14

Names & synonyms

3-(Trifluoromethyl)anisole454-90-01-methoxy-3-(trifluoromethyl)benzeneEINECS 207-229-7DTXSID60196498NSC 86566RefChem:496364DTXCID70118989207-229-7InChI=1/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3-methoxybenzotrifluoride3-Trifluoromethylanisole

Show more names

m-Trifluoromethylanisole3-(Trifluoromethyl)aisole3-Methoxybenzotrifluoride>3-(Trifluoromethyl)anisole98%3-Methoxybenzotrifluoride 98%m-Trifluoromethylmethoxybenzen3-(Trifluoromethyl)anisole,99%

Benzene, 1-methoxy-3-(trifluoromethyl)-MFCD000003853-methoxy-1-(trifluoromethyl)benzenem-(Trifluoromethyl)anisoleNSC865663-trifluoromethylanisolSCHEMBL96299m-trifluoromethylmethoxybenzene

Database identifiers

CAS: 454-90-0
PubChem CID: 96691
DTXSID: DTXSID60196498
EC Number: 207-229-7
Nikkaji: J196.157H

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 144

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.79

Physicochemical properties

Melting point: -65 °C · -65.0 °C
Boiling point: 160 °C · 160 °C
Density: 1.217 g/mL · 1.217 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.443(lit.)
Flash point: 120 °F · 120 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 1.217 · 1.217
color: Clear colorless
BRN: 3048340 · 3048340
CAS DataBase Reference: 454 · 454-90-0(CAS DataBase Reference)
Symbol(GHS): 2 · GHS02,GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29093090
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: F
hazard_note: Irritant
safety_code: 16-37-26
hazard_class: 3
packing_group: III
Hazard statements: H226-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a