[2-(sulfanylmethyl)phenyl]methanethiol

• ChemBase ID: 145209
• Molecular Formular: C8H10S2
• Molecular Mass: 170.295
• Monoisotopic Mass: 170.02239232
• SMILES: c1ccc(c(c1)CS)CS
• Canonical SMILES: SCc1ccccc1CS
• InChI: InChI=1S/C8H10S2/c9-5-7-3-1-2-4-8(7)6-10/h1-4,9-10H,5-6H2
• InChIKey: NNJWFWSBENPGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(sulfanylmethyl)phenyl]methanethiol
• IUPAC Traditional name: [2-(sulfanylmethyl)phenyl]methanethiol
• Synonyms: 1,2-Benzenedimethanethiol; 1,2-苯二甲硫醇

Database IDs

• CAS Number: 2388-68-3
• MDL Number: MFCD00010017
• PubChem SID: 24858497; 162239419
• PubChem CID: 181695

CALCULATED PROPERTIES

• Acid pKa: 9.6273365
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.941255
• LogD (pH = 7.4): 2.938901
• Log P: 2.9412851
• Molar Refractivity: 51.747 cm^3
• Polarizability: 20.147276 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45 °C(lit.)
• Boiling Point: 160 °C/20 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: C6H4(CH2SH)2

DETAILS

Sigma Aldrich - 306738

Packaging
1 g in glass bottle