(trifluoromethoxy)benzene

• ChemBase ID: 8897
• Molecular Formular: C7H5F3O
• Molecular Mass: 162.1092096
• Monoisotopic Mass: 162.02924944
• SMILES: C(Oc1ccccc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1)(F)F
• InChI: InChI=1S/C7H5F3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
• InChIKey: GQHWSLKNULCZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trifluoromethoxy)benzene
• IUPAC Traditional name: trifluoromethoxybenzene
• Synonyms: alpha,alpha,alpha-Trifluoroanisole; (Trifluoromethoxy)benzene; (Trifluoromethoxy)benzene 99%; α,α,α-Trifluoroanisole; Phenyl trifluoromethyl ether; (Trifluoromethoxy)benzene; α,α,α-三氟茴香醚; 苯基三氟甲基醚; (三氟甲氧基)苯

Database IDs

• CAS Number: 456-55-3
• EC Number: 207-269-5
• MDL Number: MFCD00040832
• Beilstein Number: 2043132
• PubChem SID: 24860454; 160972204
• PubChem CID: 68010

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4043574
• LogD (pH = 7.4): 3.4043574
• Log P: 3.4043574
• Molar Refractivity: 29.1283 cm^3
• Polarizability: 12.278292 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102 °C(lit.); 102°C; 102-104°C; 98-104°C
• Flash Point: 12 °C; 12°C; 12°C(53°F); 53.6 °F
• Density: 1.226; 1.226 g/mL at 25 °C(lit.)
• Refractive Index: 1.406; 1.4060; n20/D 1.406; n20/D 1.406(lit.)
• Vapor Pressure: 41.3 mmHg ( 25 °C)

Safety Information

• Storage Warning: Highly Flammable/Irritant; IRRITANT, FLAMMABLE, CORROSIVE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39; 16-26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: ≥99.5% (GC); 98%; 99%
• Linear Formula: C6H5OCF3

DETAILS

Sigma Aldrich - 337064

Packaging
25 g in glass bottle