(2E)-3-(4-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 8500
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: c1c(ccc(c1)F)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
• InChIKey: ISMMYAZSUSYVQG-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-fluorophenyl)prop-2-enoic acid; 3-(4-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-fluorophenyl)prop-2-enoic acid; 3-(4-fluorophenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(4-fluorophenyl)acrylic acid; 4-Fluorocinnamic acid; 4-Fluorocinnamic acid; 4-Fluorocinnamic acid 99%; 3-(4-Fluorophenyl)acrylic acid; (2E)-3-(4-fluorophenyl)prop-2-enoic acid; 4-氟肉桂酸; 对氟肉桂酸

Database IDs

• CAS Number: 14290-66-5; 459-32-5; 14290-86-9
• EC Number: 207-288-9
• MDL Number: MFCD00004395
• Beilstein Number: 2613441
• PubChem SID: 160971807; 24853352
• PubChem CID: 1530234

CALCULATED PROPERTIES

• Acid pKa: 3.8168879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5929019
• LogD (pH = 7.4): -0.97575736
• Log P: 2.278788
• Molar Refractivity: 43.2763 cm^3
• Polarizability: 15.891748 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210°C; 208-210°C; 209-210 °C(lit.); 209-210°C
• Hydrophobicity(logP): 2.382

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: 95%; 98%; 98+%; 99%
• Linear Formula: FC6H4CH=CHCO2H

DETAILS

Sigma Aldrich - 222720

Packaging
25 g in poly bottle
5 g in glass bottle