[4-(sulfanylmethyl)phenyl]methanethiol

• ChemBase ID: 147538
• Molecular Formular: C8H10S2
• Molecular Mass: 170.295
• Monoisotopic Mass: 170.02239232
• SMILES: c1cc(ccc1CS)CS
• Canonical SMILES: SCc1ccc(cc1)CS
• InChI: InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
• InChIKey: IYPNRTQAOXLCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(sulfanylmethyl)phenyl]methanethiol
• IUPAC Traditional name: [4-(sulfanylmethyl)phenyl]methanethiol
• Synonyms: 1,4-Benzenedimethanethiol; 1,4-苯二甲硫醇

Database IDs

• CAS Number: 105-09-9
• EC Number: 203-269-4
• MDL Number: MFCD00004872
• PubChem SID: 162241726; 24848812
• PubChem CID: 66043

CALCULATED PROPERTIES

• Acid pKa: 9.630148
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.941255
• LogD (pH = 7.4): 2.9389162
• Log P: 2.9412851
• Molar Refractivity: 51.747 cm^3
• Polarizability: 20.147264 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-46 °C(lit.)
• Boiling Point: 156 °C/12 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: 98%
• Linear Formula: C6H4(CH2SH)2

DETAILS

Sigma Aldrich - 147273

Packaging
1 g in glass bottle
250 mg in glass bottle