2-[(2,6-dichlorophenyl)sulfanyl]acetic acid

• ChemBase ID: 233245
• Molecular Formular: C8H6Cl2O2S
• Molecular Mass: 237.10304
• Monoisotopic Mass: 235.94655579
• SMILES: c1(SCC(=O)O)c(Cl)cccc1Cl
• Canonical SMILES: OC(=O)CSc1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H6Cl2O2S/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: URNRRSJGOOTQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2,6-dichlorophenyl)sulfanyl]acetic acid
• Synonyms: (2,6-Dichlorophenylthio)acetic acid; [(2,6-dichlorophenyl)thio]acetic acid; (2,6-二氯苯硫基)乙酸

Database IDs

• CAS Number: 21248-45-3
• MDL Number: MFCD00052108
• PubChem SID: 164289155
• PubChem CID: 1810591

CALCULATED PROPERTIES

• Acid pKa: 3.2376678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73436683
• LogD (pH = 7.4): -0.46237436
• Log P: 2.9762018
• Molar Refractivity: 54.6587 cm^3
• Polarizability: 21.444645 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.386

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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 99%