4-chloro-2,5-dimethylbenzene-1-thiol

• ChemBase ID: 296052
• Molecular Formular: C8H9ClS
• Molecular Mass: 172.67506
• Monoisotopic Mass: 172.01134897
• SMILES: Cc1cc(c(cc1Cl)C)S
• Canonical SMILES: Cc1cc(Cl)c(cc1S)C
• InChI: InChI=1S/C8H9ClS/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3
• InChIKey: OJYSHGUXHULIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,5-dimethylbenzene-1-thiol
• IUPAC Traditional name: 4-chloro-2,5-dimethylbenzenethiol
• Synonyms: 4-Chloro-2,5-dimethylbenzenethiol; 4-Chloro-2,5-dimethylthiophenol; 4-氯-2,5-二甲基噻酚

Database IDs

• CAS Number: 59962-29-7
• EC Number: 261-996-2
• MDL Number: MFCD00043992
• PubChem SID: 180681583
• PubChem CID: 108862

CALCULATED PROPERTIES

• Acid pKa: 5.8855658
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.5542881
• LogD (pH = 7.4): 2.5171828
• Log P: 3.6973405
• Molar Refractivity: 48.955 cm^3
• Polarizability: 18.754448 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A