methyl 3-(3-fluorophenyl)prop-2-enoate

• ChemBase ID: 96783
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: O=C(/C=C/c1cccc(c1)F)OC
• Canonical SMILES: COC(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C10H9FO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-7H,1H3
• InChIKey: FLDMXKIURVHYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-fluorophenyl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(3-fluorophenyl)prop-2-enoate
• Synonyms: Methyl (E)-3-fluorocinnamate

Database IDs

• CAS Number: 74325-03-4
• MDL Number: MFCD07784271
• PubChem SID: 162083431
• PubChem CID: 13415099

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6580155
• LogD (pH = 7.4): 2.6580155
• Log P: 2.6580155
• Molar Refractivity: 48.0454 cm^3
• Polarizability: 17.964575 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-134°C/17mm

Safety Information

• Storage Warning: Irritant