2-fluoro-3-phenylprop-2-enoic acid

• ChemBase ID: 97004
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: OC(=O)/C(=C/c1ccccc1)/F
• Canonical SMILES: F/C(=C\c1ccccc1)/C(=O)O
• InChI: InChI=1S/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)
• InChIKey: QONCEXMULRJPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-phenylprop-2-enoic acid
• IUPAC Traditional name: 2-fluoro-3-phenylprop-2-enoic acid
• Synonyms: (2Z)-2-Fluoro-3-phenylprop-2-enoic acid; (Z)-alpha-Fluorocinnamic acid; (2Z)-2-Fluoro-3-phenylacrylic acid; alpha-Fluorocinnamic acid; 2-Fluoro-3-phenylprop-2-enoic acid; 2-Fluoro-3-phenylacrylic acid 98%; α-Fluorocinnamic acid; α-氟肉桂酸

Database IDs

• CAS Number: 350-90-3; 20397-61-9
• EC Number: 206-508-0
• MDL Number: MFCD00004222
• PubChem SID: 162083634; 24850039
• PubChem CID: 1550911

CALCULATED PROPERTIES

• Acid pKa: 3.5333712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10412613
• LogD (pH = 7.4): -1.3014525
• Log P: 2.063696
• Molar Refractivity: 43.2628 cm^3
• Polarizability: 15.926201 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-159 °C(lit.); 156-159°C
• Boiling Point: 290 °C(lit.); 290°C

Safety Information

• Storage Warning: Irritant
• RTECS: GD9080000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6H5CH=C(F)CO2H

DETAILS

Apollo Scientific Ltd - PC3729

Mixture of E/Z isomers

Sigma Aldrich - 163848

Packaging
1, 5 g in glass bottle