methyl 3-(trifluoromethyl)benzoate

• ChemBase ID: 6459
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: C(=O)(c1cccc(c1)C(F)(F)F)OC
• Canonical SMILES: COC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3
• InChIKey: QQHNNQCWKYFNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 3-(trifluoromethyl)benzoate
• Synonyms: Methyl 3-(trifluoromethyl)benzoate; Methyl 3-(trifluoromethyl)benzoate; 3-(Methoxycarbonyl)benzotrifluoride; Methyl 3-(trifluoromethyl)benzoate 99+%; 3-(Methoxycarbonyl)-alpha,alpha,alpha-trifluorotoluene; Methyl 3-(trifluoromethyl)benzoate 98%; 3-(Trifluoromethyl)benzoic acid methyl ester; 3-(三氟甲基)苯甲酸甲酯

Database IDs

• CAS Number: 2557-13-3
• MDL Number: MFCD00043543
• Beilstein Number: 1963428
• PubChem SID: 160969766; 24864918
• PubChem CID: 520213

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8545713
• LogD (pH = 7.4): 2.8545713
• Log P: 2.8545713
• Molar Refractivity: 44.057 cm^3
• Polarizability: 16.026371 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82°C/15mm; 80-82°C/15mm; 93-95 °C/20 mmHg(lit.); 93-95°C/20mm
• Flash Point: 104 °F; 40 °C; 40°C; 84°C(183°F)
• Density: 1.295; 1.295 g/mL at 25 °C(lit.)
• Refractive Index: 1.453; 1.4530; n20/D 1.453(lit.)

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 23-26-37; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-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 3272 3/PG 3

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: CF3C6H4CO2CH3

DETAILS

Sigma Aldrich - 400432

Packaging
25 mL in glass bottle