methyl 4-(trifluoromethyl)benzoate

• ChemBase ID: 6460
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: C(=O)(c1ccc(cc1)C(F)(F)F)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3
• InChIKey: VAZWXPJOOFSNLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 4-(trifluoromethyl)benzoate
• Synonyms: Methyl 4-(trifluoromethyl)benzoate; Methyl 4-(trifluoromethyl)benzoate; 4-(Trifluoromethyl)benzoic acid methyl ester; Methyl 4-(trifluoromethyl)benzoate 98%; 4-(三氟甲基)苯甲酸甲酯

Database IDs

• CAS Number: 2967-66-0
• MDL Number: MFCD00042324
• Beilstein Number: 1963288
• PubChem SID: 24860132; 160969767
• PubChem CID: 520447

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: 16.026237 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13-14 °C(lit.); 13-14°C; 13-14°C
• Boiling Point: 86°C/10mm; 86-87°C/10mm; 86-87°C/10mm; 94-95 °C/21 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(179°F)
• Density: 1.268; 1.268 g/mL at 25 °C(lit.)
• Refractive Index: 1.452; 1.4520; n20/D 1.451(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 333441

Packaging
5 g in glass bottle