methyl 4-(trichloromethyl)benzoate

• ChemBase ID: 180101
• Molecular Formular: C9H7Cl3O2
• Molecular Mass: 253.50968
• Monoisotopic Mass: 251.9511625
• SMILES: C(=O)(c1ccc(cc1)C(Cl)(Cl)Cl)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C9H7Cl3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3
• InChIKey: PWFPDRYHJFGZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(trichloromethyl)benzoate
• IUPAC Traditional name: methyl 4-(trichloromethyl)benzoate
• Synonyms: Methyl 4-(trichloromethyl)benzoate

Database IDs

• CAS Number: 14815-87-3
• PubChem SID: 164236011
• PubChem CID: 84661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.474631
• LogD (pH = 7.4): 3.474631
• Log P: 3.474631
• Molar Refractivity: 58.5614 cm^3
• Polarizability: 22.244005 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true