methyl 3-chloro-5-(trifluoromethyl)benzoate

• ChemBase ID: 292422
• Molecular Formular: C9H6ClF3O2
• Molecular Mass: 238.5909496
• Monoisotopic Mass: 238.00084177
• SMILES: COC(=O)c1cc(Cl)cc(c1)C(F)(F)F
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3O2/c1-15-8(14)5-2-6(9(11,12)13)4-7(10)3-5/h2-4H,1H3
• InChIKey: IGVFZOBJVRSBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-5-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 3-chloro-5-(trifluoromethyl)benzoate
• Synonyms: Methyl 3-chloro-5-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 1214361-12-2
• MDL Number: MFCD04115849
• PubChem SID: 180677953
• PubChem CID: 46311109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.458616
• LogD (pH = 7.4): 3.458616
• Log P: 3.458616
• Molar Refractivity: 48.8618 cm^3
• Polarizability: 18.030855 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%