2-[(8-chloronaphthalen-1-yl)sulfanyl]acetic acid

• ChemBase ID: 79263
• Molecular Formular: C12H9ClO2S
• Molecular Mass: 252.71666
• Monoisotopic Mass: 252.00117821
• SMILES: S(c1c2c(cccc2ccc1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)CSc1cccc2c1c(Cl)ccc2
• InChI: InChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)16-7-11(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: WPNAGQJVWAFQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-chloronaphthalen-1-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(8-chloronaphthalen-1-yl)sulfanyl]acetic acid
• Synonyms: 2-[(8-chloro-1-naphthyl)thio]acetic acid; 2-(8-Chloro-1-naphthylthio)acetic acid; 2-(8-氯-1-萘基硫代)乙酸

Database IDs

• CAS Number: 129-94-2
• EC Number: 204-971-3
• MDL Number: MFCD00043901
• PubChem SID: 162044026
• PubChem CID: 67219

CALCULATED PROPERTIES

• Acid pKa: 4.053932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9038581
• LogD (pH = 7.4): 0.23431048
• Log P: 3.3616338
• Molar Refractivity: 66.3041 cm^3
• Polarizability: 26.941788 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157°C

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: 98%