5-bromo-2-formamidobenzoic acid

• ChemBase ID: 292484
• Molecular Formular: C8H6BrNO3
• Molecular Mass: 244.04214
• Monoisotopic Mass: 242.95310506
• SMILES: OC(=O)c1c(NC=O)ccc(Br)c1
• Canonical SMILES: O=CNc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C8H6BrNO3/c9-5-1-2-7(10-4-11)6(3-5)8(12)13/h1-4H,(H,10,11)(H,12,13)
• InChIKey: KLDCQRVJEODECR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1248924-55-1
• PubChem SID: 180678015
• PubChem CID: 62073615

CALCULATED PROPERTIES

• Acid pKa: 3.4186363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1688506
• LogD (pH = 7.4): -1.1595362
• Log P: 2.238593
• Molar Refractivity: 51.3095 cm^3
• Polarizability: 18.754534 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%