methyl 3,5-bis(trifluoromethyl)benzoate

• ChemBase ID: 7598
• Molecular Formular: C10H6F6O2
• Molecular Mass: 272.1438592
• Monoisotopic Mass: 272.02719875
• SMILES: c1c(cc(cc1C(=O)OC)C(F)(F)F)C(F)(F)F
• Canonical SMILES: COC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6O2/c1-18-8(17)5-2-6(9(11,12)13)4-7(3-5)10(14,15)16/h2-4H,1H3
• InChIKey: LTYNBDAJUXZFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-bis(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 3,5-bis(trifluoromethyl)benzoate
• Synonyms: 3,5-Bis(trifluoromethyl)benzoic acid methyl ester; Methyl 3,5-bis(trifluoromethyl)benzoate; Methyl 3,5-bis(trifluoromethyl)benzoate; Methyl 3,5-bis(trifluoromethyl)benzoate 98%; 3,5-双(三氟甲基)苯甲酸甲酯

Database IDs

• CAS Number: 26107-80-2
• MDL Number: MFCD00052317
• PubChem SID: 160970905
• PubChem CID: 141265

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7324197
• LogD (pH = 7.4): 3.7324197
• Log P: 3.7324197
• Molar Refractivity: 50.0307 cm^3
• Polarizability: 17.704355 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-87°C/15mm; 85-87°C/15mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%