methyl 2-(trifluoromethyl)benzoate

• ChemBase ID: 6454
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: O(C)C(=O)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-14-8(13)6-4-2-3-5-7(6)9(10,11)12/h2-5H,1H3
• InChIKey: JLCAMDSWNZBTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 2-(trifluoromethyl)benzoate
• Synonyms: Methyl 2-(trifluoromethyl)benzoate; 2-(Trifluoromethyl)benzoic acid methyl ester; Methyl 2-(trifluoromethyl)benzoate; Methyl 2-(trifluoromethyl)benzoate 97%; 2-(三氟甲基)苯甲酸甲酯

Database IDs

• CAS Number: 344-96-7
• MDL Number: MFCD00236050
• Beilstein Number: 2580873
• PubChem SID: 160969761
• PubChem CID: 2775578

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: 16.02741 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105°C/25mm; 98-100°C
• Density: 1.306
• Refractive Index: 1.455; 1.4550

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%