3-bromo-4-carbamoylbenzoic acid

• ChemBase ID: 292481
• Molecular Formular: C8H6BrNO3
• Molecular Mass: 244.04214
• Monoisotopic Mass: 242.95310506
• SMILES: NC(=O)c1c(Br)cc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)C(=O)N
• InChI: InChI=1S/C8H6BrNO3/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3H,(H2,10,11)(H,12,13)
• InChIKey: HMRFNAGNNSZCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1149386-07-1
• PubChem SID: 180678012
• PubChem CID: 57748467

CALCULATED PROPERTIES

• Acid pKa: 3.629819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6163812
• LogD (pH = 7.4): -2.082183
• Log P: 1.2502216
• Molar Refractivity: 50.0154 cm^3
• Polarizability: 18.576914 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%