(2E)-3-(2,3-difluorophenyl)prop-2-enoic acid

• ChemBase ID: 6741
• Molecular Formular: C9H6F2O2
• Molecular Mass: 184.1395464
• Monoisotopic Mass: 184.03358587
• SMILES: c1cc(c(c(c1)/C=C/C(=O)O)F)F
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1F)F
• InChI: InChI=1S/C9H6F2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-5H,(H,12,13)/b5-4+
• InChIKey: NVQHKPLMLCHFSU-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,3-difluorophenyl)prop-2-enoic acid; 3-(2,3-difluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,3-difluorophenyl)prop-2-enoic acid; 3-(2,3-difluorophenyl)prop-2-enoic acid
• Synonyms: trans-2,3-Difluorocinnamic acid; trans-2,3-Difluorocinnamic acid 97%; 2,3-Difluorocinnamic acid; 2,3-二氟肉桂酸

Database IDs

• CAS Number: 207981-48-4
• MDL Number: MFCD00061291
• PubChem SID: 160970048
• PubChem CID: 5702854

CALCULATED PROPERTIES

• Acid pKa: 3.3669221
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3023204
• LogD (pH = 7.4): -0.9895513
• Log P: 2.4214902
• Molar Refractivity: 43.4927 cm^3
• Polarizability: 15.688043 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-201°C; 200-202°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%