(2E)-3-(5-bromo-2-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 6907
• Molecular Formular: C9H6BrFO2
• Molecular Mass: 245.0451432
• Monoisotopic Mass: 243.95351965
• SMILES: c1c(/C=C/C(=O)O)c(ccc1Br)F
• Canonical SMILES: OC(=O)/C=C/c1cc(Br)ccc1F
• InChI: InChI=1S/C9H6BrFO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
• InChIKey: ROTBALNVXDGIQY-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-bromo-2-fluorophenyl)prop-2-enoic acid; 3-(5-bromo-2-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-bromo-2-fluorophenyl)prop-2-enoic acid; 3-(5-bromo-2-fluorophenyl)prop-2-enoic acid
• Synonyms: 5-Bromo-2-fluorocinnamic acid; 5-Bromo-2-fluorocinnamic acid; 5-Bromo-2-fluorocinnamic acid 98%; 5-溴-2-氟肉桂酸

Database IDs

• CAS Number: 202865-71-2
• MDL Number: MFCD00143427
• PubChem SID: 160970214; 24870264
• PubChem CID: 688316

CALCULATED PROPERTIES

• Acid pKa: 2.9777424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56472266
• LogD (pH = 7.4): -0.4296341
• Log P: 3.047541
• Molar Refractivity: 50.8991 cm^3
• Polarizability: 18.888573 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196 °C(lit.); 193-196°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: 26-37
• 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: 95%; 98%
• Linear Formula: BrC6H3(F)CH=CHCO2H

DETAILS

Sigma Aldrich - 465283

Packaging
5 g in glass bottle