3-bromo-4-cyanobenzoic acid

• ChemBase ID: 288540
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: OC(=O)c1cc(Br)c(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1Br)C(=O)O
• InChI: InChI=1S/C8H4BrNO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,(H,11,12)
• InChIKey: WAFUFPLTXVDCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-cyanobenzoic acid
• IUPAC Traditional name: 3-bromo-4-cyanobenzoic acid
• Synonyms: 3-Bromo-4-cyanobenzoic acid

Database IDs

• CAS Number: 58123-69-6
• PubChem SID: 180674071
• PubChem CID: 53425520

CALCULATED PROPERTIES

• Acid pKa: 3.4223094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18945208
• LogD (pH = 7.4): -1.1414902
• Log P: 2.2556775
• Molar Refractivity: 46.6586 cm^3
• Polarizability: 17.473902 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%