methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate

• ChemBase ID: 283326
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: C(c1ccc(/C=C/C(=O)OC)cc1)(F)(F)F
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c1-16-10(15)7-4-8-2-5-9(6-3-8)11(12,13)14/h2-7H,1H3
• InChIKey: YUEFITCWDISQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate
• Synonyms: methyl 3-[4-(trifluoromethyl)phenyl]prop-2-enoate

Database IDs

• MDL Number: MFCD01861883
• PubChem SID: 180668857
• PubChem CID: 11736355

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.393162
• LogD (pH = 7.4): 3.393162
• Log P: 3.393162
• Molar Refractivity: 53.8027 cm^3
• Polarizability: 19.447334 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.348

Product Information

• Purity: 95%