5-bromo-2-cyanobenzoic acid

• ChemBase ID: 288541
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: O=C(O)c1cc(Br)ccc1C#N
• Canonical SMILES: N#Cc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C8H4BrNO2/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-3H,(H,11,12)
• InChIKey: HELBBGLIOALLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1032231-28-9
• MDL Number: MFCD15523585
• PubChem SID: 180674072
• PubChem CID: 23038970

CALCULATED PROPERTIES

• Acid pKa: 2.7552445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42384335
• LogD (pH = 7.4): -1.2417111
• Log P: 2.2556775
• Molar Refractivity: 46.6586 cm^3
• Polarizability: 17.472174 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%