4-sulfanylphenol

• ChemBase ID: 14978
• Molecular Formular: C6H6OS
• Molecular Mass: 126.17624
• Monoisotopic Mass: 126.01393581
• SMILES: c1c(ccc(c1)O)S
• Canonical SMILES: Oc1ccc(cc1)S
• InChI: InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H
• InChIKey: BXAVKNRWVKUTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanylphenol
• IUPAC Traditional name: 4-sulfanylphenol
• Synonyms: 4-Hydroxythiophenol; 4-Mercaptophenol; 4-Hydroxythiophenol; 4-Mercaptophenol; 4-Sulphanylphenol; 4-Hydroxyphenyl mercaptan; 4-Hydroxybenzenethiol; 4-Hydroxythiophenol 98%; Monothiohydroquinone; 4-Hydroxythiophenol; 4-sulfanylphenol; 4-羟基苯硫酚; 4-巯基苯酚; 对羟基苯硫酚

Database IDs

• CAS Number: 637-89-8
• EC Number: 211-307-6
• MDL Number: MFCD00004850
• Beilstein Number: 2039306
• PubChem SID: 24856646; 160978285; 24882877; 24879829
• PubChem CID: 240147

CALCULATED PROPERTIES

• Acid pKa: 6.0953374
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6687362
• LogD (pH = 7.4): 0.6815985
• Log P: 1.7628877
• Molar Refractivity: 36.0487 cm^3
• Polarizability: 13.970119 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35 °C(lit.); 33-35°C; 33-37°C; 34 - 35°C
• Boiling Point: 149-150 °C/25 mmHg(lit.); 149-150°C/25mm; 256°C
• Flash Point: 110 °C; 110°C; 110°C(230°F); 230 °F
• Density: 1.255
• Hydrophobicity(logP): 1.868

Safety Information

• Storage Warning: Air Sensitive; AIR SENSITIVE, IRRITANT-HARMFUL, STENCH; Corrosive/Harmful/Stench/Air Sensitive/Store under Argon/Keep Cold
• RTECS: MX7175000
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34; 36/37/38
• Safety Statements: 26-36/37; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318-H302; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (GC); 90%; 95%; 97%
• Grade: technical; technical grade
• Linear Formula: HSC6H4OH

DETAILS

MP Biomedicals - 05216145

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 275395

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 559938

Packaging
5 g in glass bottle