methyl (2E)-3-(4-fluorophenyl)prop-2-enoate

• ChemBase ID: 150585
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: COC(=O)/C=C/c1ccc(cc1)F
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C10H9FO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
• InChIKey: HSNCAEKOZRUMTB-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(4-fluorophenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(4-fluorophenyl)prop-2-enoate
• Synonyms: Methyl 4-fluorocinnamate, predominantly trans; 4-氟肉桂酸甲酯，反式为主

Database IDs

• CAS Number: 96426-60-7
• MDL Number: MFCD00297011
• PubChem SID: 24881392; 162244746
• PubChem CID: 958751

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: 17.963999 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: FC6H4CH=CHCO2CH3

DETAILS

Sigma Aldrich - 592447

Packaging
5 g in glass bottle