2-bromo-4-sulfanylbenzoic acid

• ChemBase ID: 162934
• Molecular Formular: C7H5BrO2S
• Molecular Mass: 233.0824
• Monoisotopic Mass: 231.9193624
• SMILES: c1(ccc(cc1Br)S)C(=O)O
• Canonical SMILES: Sc1ccc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C7H5BrO2S/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,11H,(H,9,10)
• InChIKey: VGINVQDGXYNJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-sulfanylbenzoic acid
• IUPAC Traditional name: 2-bromo-4-sulfanylbenzoic acid
• Synonyms: 2-Bromo-4-mercaptobenzoic Acid

Database IDs

• CAS Number: 7041-50-1
• PubChem SID: 162257069
• PubChem CID: 5048190

CALCULATED PROPERTIES

• Acid pKa: 3.303387
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.036444318
• LogD (pH = 7.4): -2.1526475
• Log P: 2.4927886
• Molar Refractivity: 48.9468 cm^3
• Polarizability: 18.628157 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 188-190°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere