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

• ChemBase ID: 7166
• Molecular Formular: C9H6ClFO2
• Molecular Mass: 200.5941432
• Monoisotopic Mass: 200.00403533
• SMILES: c1c(cc(c(c1)/C=C/C(=O)O)F)Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1F)Cl
• InChI: InChI=1S/C9H6ClFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
• InChIKey: FVLPOWWRHAOKMT-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid; 3-(4-chloro-2-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid; 3-(4-chloro-2-fluorophenyl)prop-2-enoic acid
• Synonyms: 4-Chloro-2-fluorocinnamic acid; 3-(4-Chloro-2-fluorophenyl)prop-2-enoic acid; 4-Chloro-2-fluorocinnamic acid 98%; 4-Chloro-2-fluorocinnamic acid, predominantly trans; 4-氯-2-氟肉桂酸，主要为反式

Database IDs

• CAS Number: 312693-55-3; 202982-65-8
• MDL Number: MFCD00143287
• PubChem SID: 160970473; 24877642
• PubChem CID: 5941651

CALCULATED PROPERTIES

• Acid pKa: 3.3912144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7868601
• LogD (pH = 7.4): -0.52228665
• Log P: 2.8828328
• Molar Refractivity: 48.0811 cm^3
• Polarizability: 17.840744 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-213°C; 213-216 °C(lit.); 215-218°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
• TSCA Listed: false
• 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: 96%; 97%
• Linear Formula: ClC6H3(F)CH=CHCO2H

DETAILS

Sigma Aldrich - 529079

Packaging
25 g in glass bottle