(2E)-3-(3,4-difluorophenyl)prop-2-enoic acid

• ChemBase ID: 6745
• Molecular Formular: C9H6F2O2
• Molecular Mass: 184.1395464
• Monoisotopic Mass: 184.03358587
• SMILES: c1c(c(cc(c1)/C=C/C(=O)O)F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)F)F
• InChI: InChI=1S/C9H6F2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
• InChIKey: HXBOHZQZTWAEHJ-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-difluorophenyl)prop-2-enoic acid; 3-(3,4-difluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3,4-difluorophenyl)prop-2-enoic acid; 3-(3,4-difluorophenyl)prop-2-enoic acid
• Synonyms: trans-3,4-Difluorocinnamic acid; trans-3,4-Difluorocinnamic acid 97%; trans-3,4-Difluorocinnamic acid; (E)-3-(3,4-Difluorophenyl)acrylic acid; 3,4-Difluorocinnamic acid; 反式-3,4-二氟肉桂酸; 3,4-二氟苯乙烯酸

Database IDs

• CAS Number: 112897-97-9
• MDL Number: MFCD00010320
• Beilstein Number: 7370322
• PubChem SID: 24857460; 160970052
• PubChem CID: 2733300

CALCULATED PROPERTIES

• Acid pKa: 3.3358934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27275
• LogD (pH = 7.4): -0.9967574
• Log P: 2.4214902
• Molar Refractivity: 43.4927 cm^3
• Polarizability: 15.685863 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-196 °C(lit.); 194-196°C; 194-196°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: F2C6H3CH=CHCO2H

DETAILS

Sigma Aldrich - 290378

Packaging
1, 5 g in glass bottle