3-(2-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 8501
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: Fc1c(cccc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C9H7FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
• InChIKey: IOUDZAFBPDDAMK-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)prop-2-enoic acid; (2E)-3-(2-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-fluorophenyl)prop-2-enoic acid; cinnamic acid, o-fluoro-
• Synonyms: 2-Fluorocinnamic acid; 3-(2-Fluorophenyl)acrylic acid; 2-Fluorocinnamic acid, predominantly trans; 2-Fluorocinnamic acid 98%; 2-Fluorocinnamic acid; 2-氟肉桂酸; 2-氟肉桂酸, 主体成分为反式

Database IDs

• CAS Number: 451-69-4
• EC Number: 207-195-3
• MDL Number: MFCD00004370
• Beilstein Number: 1863963
• PubChem SID: 160971808; 24853351
• PubChem CID: 735833

CALCULATED PROPERTIES

• Acid pKa: 3.8551614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6298484
• LogD (pH = 7.4): -0.95739067
• Log P: 2.278788
• Molar Refractivity: 43.2763 cm^3
• Polarizability: 15.894005 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-178°C; 178-180 °C(lit.); 178-180°C; 178-182°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: FC6H4CH=CHCO2H

DETAILS

Sigma Aldrich - 222712

Packaging
5 g in glass bottle