4-bromo-2-chloro-5-fluorobenzoic acid

• ChemBase ID: 6809
• Molecular Formular: C7H3BrClFO2
• Molecular Mass: 253.4529232
• Monoisotopic Mass: 251.89889724
• SMILES: C(=O)(c1c(cc(c(c1)F)Br)Cl)O
• Canonical SMILES: OC(=O)c1cc(F)c(cc1Cl)Br
• InChI: InChI=1S/C7H3BrClFO2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
• InChIKey: TZFKKLGCVKORLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-5-fluorobenzoic acid
• IUPAC Traditional name: 4-bromo-2-chloro-5-fluorobenzoic acid
• Synonyms: 4-Bromo-2-chloro-5-fluorobenzoic acid

Database IDs

• CAS Number: 177480-81-8
• MDL Number: MFCD00236589
• PubChem SID: 160970116
• PubChem CID: 2736225

CALCULATED PROPERTIES

• Acid pKa: 2.7067668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42558452
• LogD (pH = 7.4): -0.35433903
• Log P: 3.146328
• Molar Refractivity: 45.9582 cm^3
• Polarizability: 17.530083 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%