ethyl 3-chloro-5-(trifluoromethyl)benzoate

• ChemBase ID: 292423
• Molecular Formular: C10H8ClF3O2
• Molecular Mass: 252.6175296
• Monoisotopic Mass: 252.01649184
• SMILES: CCOC(=O)c1cc(Cl)cc(c1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8ClF3O2/c1-2-16-9(15)6-3-7(10(12,13)14)5-8(11)4-6/h3-5H,2H2,1H3
• InChIKey: CJYIMOZQWMRYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-5-(trifluoromethyl)benzoate
• IUPAC Traditional name: ethyl 3-chloro-5-(trifluoromethyl)benzoate
• Synonyms: Ethyl 3-chloro-5-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 1214366-88-7
• PubChem SID: 180677954
• PubChem CID: 46311318

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.815424
• LogD (pH = 7.4): 3.815424
• Log P: 3.815424
• Molar Refractivity: 53.6104 cm^3
• Polarizability: 19.813185 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%