3-sulfanylphenol

• ChemBase ID: 13801
• Molecular Formular: C6H6OS
• Molecular Mass: 126.17624
• Monoisotopic Mass: 126.01393581
• SMILES: c1cc(cc(c1)S)O
• Canonical SMILES: Oc1cccc(c1)S
• InChI: InChI=1S/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
• InChIKey: DOFIAZGYBIBEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylphenol
• IUPAC Traditional name: 3-hydroxythiophenol
• Synonyms: 3-Sulphanylphenol; 3-Mercaptophenol; 3-Hydroxybenzenethiol; 3-Hydroxythiophenol; 3-Hydroxythiophenol; 3-Mercaptophenol; 3-羟基苯硫酚; 3-巯基苯酚

Database IDs

• CAS Number: 40248-84-8
• MDL Number: MFCD01317829
• PubChem SID: 160977108; 24880452
• PubChem CID: 2736613

CALCULATED PROPERTIES

• Acid pKa: 6.047347
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6590571
• LogD (pH = 7.4): 0.65661275
• Log P: 1.7628877
• Molar Refractivity: 36.0487 cm^3
• Polarizability: 13.972588 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16-17 °C(lit.); 16-17°C
• Boiling Point: 242-243 °C(lit.); 242-243°C
• Flash Point: 96°C
• Density: 1.237 g/mL at 25 °C(lit.); 1.24
• Refractive Index: n20/D >1.6290(lit.)

Safety Information

• Storage Warning: AIR SENSITIVE, STENCH, CORROSIVE; Irritant/Corrosive/Stench/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• 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%; 98%
• Linear Formula: HSC6H4OH

DETAILS

Sigma Aldrich - 568899

Packaging
1, 5 g in glass bottle