2-phenylethane-1-thiol

• ChemBase ID: 150949
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: c1ccc(cc1)CCS
• Canonical SMILES: SCCc1ccccc1
• InChI: InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: ZMRFRBHYXOQLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethane-1-thiol
• IUPAC Traditional name: 2-phenylethanethiol
• Synonyms: 2-Phenylethanethiol; 2-Phenylethyl mercaptan; Phenethyl mercaptan; Phenylethyl mercaptan; 2-Phenylethanethiol; β-苯基乙硫醇; 2-苯乙硫醇; 苯乙硫醇; 苯乙硫醇; 2-苯乙硫醇

Database IDs

• CAS Number: 4410-99-5
• EC Number: 224-563-9
• MDL Number: MFCD00004891
• Beilstein Number: 1446618
• PubChem SID: 162245108; 24887243; 24901930; 24855222
• PubChem CID: 78126
• FEMA ID: 3894
• Flavis Number: 12.194

CALCULATED PROPERTIES

• Acid pKa: 10.161308
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7459178
• LogD (pH = 7.4): 2.745229
• Log P: 2.7459266
• Molar Refractivity: 43.6575 cm^3
• Polarizability: 17.033617 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 217-218 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 1.032 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.560; n20/D 1.560(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.0% (GC); 98%
• Grade: purum
• Linear Formula: C6H5CH2CH2SH

DETAILS

Sigma Aldrich - 252581

Packaging
10 g in glass bottle

Sigma Aldrich - W389404

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle