2-{[(3,4-dichlorophenyl)methyl]sulfanyl}acetic acid

• ChemBase ID: 37634
• Molecular Formular: C9H8Cl2O2S
• Molecular Mass: 251.12962
• Monoisotopic Mass: 249.96220586
• SMILES: c1(c(ccc(c1)CSCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CSCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl2O2S/c10-7-2-1-6(3-8(7)11)4-14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: OFVMNFRRKKQRTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,4-dichlorophenyl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(3,4-dichlorophenyl)methyl]sulfanyl}acetic acid
• Synonyms: [(3,4-Dichlorobenzyl)thio]acetic acid

Database IDs

• CAS Number: 65051-00-5
• MDL Number: MFCD02755446
• PubChem SID: 161000941
• PubChem CID: 3871589

CALCULATED PROPERTIES

• Acid pKa: 3.5148911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2416596
• LogD (pH = 7.4): -0.15187122
• Log P: 3.2190135
• Molar Refractivity: 59.3953 cm^3
• Polarizability: 23.281761 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.339

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%