(2-sulfanylphenyl)methanol

• ChemBase ID: 8862
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: c1ccc(c(c1)CO)S
• Canonical SMILES: OCc1ccccc1S
• InChI: InChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
• InChIKey: FYWFCRHZXORPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-sulfanylphenyl)methanol
• IUPAC Traditional name: (2-sulfanylphenyl)methanol
• Synonyms: 2-Mercaptobenzyl alcohol, tech.; 2-(Hydroxymethyl)thiophenol; 2-Mercaptobenzyl alcohol; 2-巯基苄醇; 2-巯基苯甲醇

Database IDs

• CAS Number: 4521-31-7
• EC Number: 000-000-0
• MDL Number: MFCD00014448
• Beilstein Number: 2206253
• PubChem SID: 160972169; 24867516
• PubChem CID: 138278

CALCULATED PROPERTIES

• Acid pKa: 6.3117166
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2392992
• LogD (pH = 7.4): 0.34087902
• Log P: 1.2991033
• Molar Refractivity: 40.8837 cm^3
• Polarizability: 15.826814 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-32 °C(lit.); 31-32°C; 31-32°C
• Boiling Point: 94-96°C/0.2mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.21 g/mL at 25 °C(lit.); 1.210
• Refractive Index: 1.6230; 1.6231; n20/D 1.612(lit.)

Safety Information

• Storage Warning: TOXIC, STENCH
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 41
• Safety Statements: 26; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335; H318
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; tech. 90%
• Grade: technical grade
• Linear Formula: HSC6H4CH2OH

DETAILS

Sigma Aldrich - 439525

Packaging
1, 5 g in glass bottle