2-bromo-5-cyanobenzoic acid

• ChemBase ID: 292911
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: OC(=O)c1c(Br)ccc(c1)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C8H4BrNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
• InChIKey: LFMSICZVBGWOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-cyanobenzoic acid
• IUPAC Traditional name: 2-bromo-5-cyanobenzoic acid
• Synonyms: 2-Bromo-5-cyanobenzoic acid

Database IDs

• CAS Number: 845616-12-8
• PubChem SID: 180678442
• PubChem CID: 53256761

CALCULATED PROPERTIES

• Acid pKa: 3.0505672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16059893
• LogD (pH = 7.4): -1.2125952
• Log P: 2.2556775
• Molar Refractivity: 46.6586 cm^3
• Polarizability: 17.472294 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%