4-(methylsulfanyl)benzene-1-thiol

• ChemBase ID: 75426
• Molecular Formular: C7H8S2
• Molecular Mass: 156.26842
• Monoisotopic Mass: 156.00674226
• SMILES: Sc1ccc(cc1)SC
• Canonical SMILES: CSc1ccc(cc1)S
• InChI: InChI=1S/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
• InChIKey: KYMOWQQIZINTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)benzene-1-thiol
• IUPAC Traditional name: 4-(methylsulfanyl)benzenethiol
• Synonyms: 4-(Methylthio)phenyl mercaptan; 4-(Methylthio)benzenethiol; 4-(Methylsulfanyl)thiophenol; 4-Methylthiothiophenol; 4-(Methylmercapto)thiophenol; 4-(Methylthio)thiophenol; 4-甲基硫代硫代苯酚; 4-甲硫基苯硫酚; 4-(甲硫基)苯硫醇; (4-甲基硫代)硫代苯酚

Database IDs

• CAS Number: 1122-97-0
• EC Number: 000-000-0
• MDL Number: MFCD00082770
• Beilstein Number: 1931500
• PubChem SID: 24884588; 162040344
• PubChem CID: 136896

CALCULATED PROPERTIES

• Acid pKa: 6.3277984
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6368906
• LogD (pH = 7.4): 1.7462962
• Log P: 2.6946702
• Molar Refractivity: 46.8267 cm^3
• Polarizability: 18.274002 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12-16°C; 19-23 °C
• Boiling Point: 116-117°C/3mm
• Flash Point: >110 °C; >230 °F
• Refractive Index: 1.6530

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36-43
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319; H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311; P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C7H8S2

DETAILS

Sigma Aldrich - 662496

Packaging
1, 10 g in glass bottle