3-bromo-1-benzoselenophene-2-carboxylic acid

• ChemBase ID: 80125
• Molecular Formular: C9H5BrO2Se
• Molecular Mass: 303.9988
• Monoisotopic Mass: 303.8638124
• SMILES: [se]1c(c(c2c1cccc2)Br)C(=O)O
• Canonical SMILES: OC(=O)c1[se]c2c(c1Br)cccc2
• InChI: InChI=1S/C9H5BrO2Se/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
• InChIKey: LUEVDHFTBMMMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-benzoselenophene-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-1-benzoselenophene-2-carboxylic acid
• Synonyms: 3-Bromobenzo[b]selenophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00181387
• PubChem SID: 162067245
• PubChem CID: 560670

CALCULATED PROPERTIES

• Acid pKa: 3.222739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34786308
• LogD (pH = 7.4): -0.9501982
• Log P: 2.6106
• Molar Refractivity: 61.4203 cm^3
• Polarizability: 18.983728 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true