1-phenylethane-1-thiol

• ChemBase ID: 296181
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: CC(c1ccccc1)S
• Canonical SMILES: CC(c1ccccc1)S
• InChI: InChI=1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
• InChIKey: QZZBJCFNHPYNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethane-1-thiol
• IUPAC Traditional name: 1-phenylethanethiol
• Synonyms: alpha-Methylbenzyl mercaptan; 1-Phenylethyl mercaptan; 1-苯乙硫醇

Database IDs

• CAS Number: 6263-65-6
• MDL Number: MFCD00053515
• PubChem SID: 180681712
• PubChem CID: 141850

CALCULATED PROPERTIES

• Acid pKa: 9.826572
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7700436
• LogD (pH = 7.4): 2.768556
• Log P: 2.7700624
• Molar Refractivity: 43.3705 cm^3
• Polarizability: 17.114729 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 76°C(169°F)
• Density: 1.021
• Refractive Index: 1.5580

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%