2-(trifluoromethyl)phenyl acetate

• ChemBase ID: 98610
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: O(c1ccccc1C(F)(F)F)C(=O)C
• Canonical SMILES: CC(=O)Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-6(13)14-8-5-3-2-4-7(8)9(10,11)12/h2-5H,1H3
• InChIKey: GNFCRFCIPJLCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)phenyl acetate
• IUPAC Traditional name: acetic acid,O-CF3 phenyl ester
• Synonyms: 2-Acetoxybenzotrifluoride; 2-(Trifluoromethyl)phenyl acetate

Database IDs

• CAS Number: 400629-06-3
• PubChem SID: 162085006
• PubChem CID: 76436

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4583552
• LogD (pH = 7.4): 2.4583552
• Log P: 2.4583552
• Molar Refractivity: 43.1641 cm^3
• Polarizability: 16.033506 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant