2-[(4-chlorophenyl)sulfanyl]acetic acid

• ChemBase ID: 37616
• Molecular Formular: C8H7ClO2S
• Molecular Mass: 202.65798
• Monoisotopic Mass: 201.98552814
• SMILES: C(=O)(CSc1ccc(Cl)cc1)O
• Canonical SMILES: OC(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: YPKLXLYGMAWXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-chlorophenyl)sulfanyl]acetic acid
• Synonyms: [(4-Chlorophenyl)thio]acetic acid; (4-Chlorophenylthio)acetic acid; 2-[(4-chlorophenyl)thio]acetic acid; (4-氯苯基硫代)乙酸

Database IDs

• CAS Number: 3405-88-7
• MDL Number: MFCD00021762
• Beilstein Number: 1871569
• PubChem SID: 161000923
• PubChem CID: 55471

CALCULATED PROPERTIES

• Acid pKa: 3.5727553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45052746
• LogD (pH = 7.4): -0.9801969
• Log P: 2.372157
• Molar Refractivity: 49.8539 cm^3
• Polarizability: 19.473978 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: AG1075000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%