2-chloro-6-methylbenzene-1-thiol

• ChemBase ID: 302193
• Molecular Formular: C7H7ClS
• Molecular Mass: 158.64848
• Monoisotopic Mass: 157.9956989
• SMILES: Cc1cccc(c1S)Cl
• Canonical SMILES: Sc1c(C)cccc1Cl
• InChI: InChI=1S/C7H7ClS/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3
• InChIKey: WNRLJMYSWRBJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylbenzene-1-thiol
• IUPAC Traditional name: 2-chloro-6-methylbenzenethiol
• Synonyms: 2-Chloro-6-methylbenzenethiol; 2-Chloro-6-methylthiophenol; 2-氯-6-甲基硫代苯酚

Database IDs

• CAS Number: 18858-05-4
• EC Number: 000-000-0
• MDL Number: MFCD00041422
• Beilstein Number: 1932749

CALCULATED PROPERTIES

• Acid pKa: 5.626324
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.953475
• LogD (pH = 7.4): 1.9115937
• Log P: 3.183919
• Molar Refractivity: 43.9138 cm^3
• Polarizability: 17.006313 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-136°C/35mm
• Refractive Index: 1.5950

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%