5-chloro-2-methylbenzene-1-thiol

• ChemBase ID: 44363
• Molecular Formular: C7H7ClS
• Molecular Mass: 158.64848
• Monoisotopic Mass: 157.9956989
• SMILES: c1(cc(ccc1C)Cl)S
• Canonical SMILES: Clc1ccc(c(c1)S)C
• InChI: InChI=1S/C7H7ClS/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
• InChIKey: CKUHTPJQIPSKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylbenzene-1-thiol
• IUPAC Traditional name: 5-chloro-2-methylbenzenethiol
• Synonyms: 5-Chloro-2-methylbenzenethiol; 5-Chloro-2-methylthiophenol

Database IDs

• CAS Number: 18858-06-5
• MDL Number: MFCD08062429
• PubChem SID: 162049126
• PubChem CID: 259700

CALCULATED PROPERTIES

• Acid pKa: 5.6834116
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.975524
• LogD (pH = 7.4): 1.9290986
• Log P: 3.183919
• Molar Refractivity: 43.9138 cm^3
• Polarizability: 16.99041 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%