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

• ChemBase ID: 100113
• Molecular Formular: C11H8ClF3O2
• Molecular Mass: 264.6282296
• Monoisotopic Mass: 264.01649184
• SMILES: FC(c1cc(c(cc1)/C=C/C(=O)OC)Cl)(F)F
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3O2/c1-17-10(16)5-3-7-2-4-8(6-9(7)12)11(13,14)15/h2-6H,1H3
• InChIKey: DEBTZZCLGLZGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate
• Synonyms: Methyl 3-[2-chloro-4-(trifluoromethyl)phenyl]acrylate; Methyl 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enoate; Methyl 2-chloro-4-(trifluoromethyl)cinnamate 95+%

Database IDs

• MDL Number: MFCD01313366
• PubChem SID: 162086339
• PubChem CID: 5708561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.997207
• LogD (pH = 7.4): 3.997207
• Log P: 3.997207
• Molar Refractivity: 58.6075 cm^3
• Polarizability: 21.437742 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-82°C/0.1mm

Safety Information

• Storage Warning: Irritant