3-bromo-4-formylbenzoic acid

• ChemBase ID: 292479
• Molecular Formular: C8H5BrO3
• Molecular Mass: 229.0275
• Monoisotopic Mass: 227.94220602
• SMILES: OC(=O)c1cc(Br)c(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1Br)C(=O)O
• InChI: InChI=1S/C8H5BrO3/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-4H,(H,11,12)
• InChIKey: GBKQIFMNYQGCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91760-66-6
• PubChem SID: 180678010
• PubChem CID: 11715580

CALCULATED PROPERTIES

• Acid pKa: 3.6761005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29018968
• LogD (pH = 7.4): -1.2028608
• Log P: 2.1120837
• Molar Refractivity: 47.521 cm^3
• Polarizability: 17.57359 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%