3-[(4-bromophenyl)sulfanyl]propanoic acid

• ChemBase ID: 262955
• Molecular Formular: C9H9BrO2S
• Molecular Mass: 261.13556
• Monoisotopic Mass: 259.95066253
• SMILES: C(=O)(CCSc1ccc(Br)cc1)O
• Canonical SMILES: OC(=O)CCSc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: CGKAMPCZJIBUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4-bromophenyl)sulfanyl]propanoic acid
• Synonyms: 3-[(4-bromophenyl)sulfanyl]propanoic acid; 3-(4-Bromophenylthio)propionic acid; 3-(4-溴苯基硫)丙酸

Database IDs

• CAS Number: 13735-04-1
• MDL Number: MFCD05664871
• PubChem SID: 164318865
• PubChem CID: 16776242

CALCULATED PROPERTIES

• Acid pKa: 3.3731847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86824036
• LogD (pH = 7.4): -0.428105
• Log P: 2.9814336
• Molar Refractivity: 57.2729 cm^3
• Polarizability: 22.26525 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112°C
• Hydrophobicity(logP): 3.132

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 98%