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

• ChemBase ID: 98557
• Molecular Formular: C9H6BrFO2
• Molecular Mass: 245.0451432
• Monoisotopic Mass: 243.95351965
• SMILES: Brc1c(cc(cc1)F)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc(F)ccc1Br
• InChI: InChI=1S/C9H6BrFO2/c10-8-3-2-7(11)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)
• InChIKey: AWWFJLNOEZAVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-bromo-5-fluorophenyl)prop-2-enoic acid; 3-(2-bromo-5-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-bromo-5-fluorophenyl)prop-2-enoic acid; 3-(2-bromo-5-fluorophenyl)prop-2-enoic acid
• Synonyms: 2-Bromo-5-fluorocinnamic acid; 2-Bromo-5-fluorocinnamic acid 99%; 2-溴-5-氟肉桂酸

Database IDs

• CAS Number: 202865-70-1
• MDL Number: MFCD00142878
• PubChem SID: 162084965
• PubChem CID: 5708380

CALCULATED PROPERTIES

• Acid pKa: 2.941306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5317813
• LogD (pH = 7.4): -0.4336169
• Log P: 3.047541
• Molar Refractivity: 50.8991 cm^3
• Polarizability: 18.8892 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-192°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%