phenylmethanethiol

• ChemBase ID: 74280
• Molecular Formular: C7H8S
• Molecular Mass: 124.20342
• Monoisotopic Mass: 124.03467126
• SMILES: SCc1ccccc1
• Canonical SMILES: SCc1ccccc1
• InChI: InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
• InChIKey: UENWRTRMUIOCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylmethanethiol
• IUPAC Traditional name: benzyl mercaptan
• Synonyms: DODECYL BENZYL MERCAPTAN; α-Toluenethiol; α-Tolyl mercaptan; Benzyl mercaptan; alpha-Toluenethiol; Phenylmethanethiol; Benzylthiol; Thiobenzyl alcohol; Benzyl mercaptan; alpha-Toluolthiol; Benzylhydrosulfide; Benzyl hydrosulfide; Benzyl mercaptan; Benzyl mercaptan 96%; α-甲苯硫醇; 甲苯硫醇; 苄硫醇

Database IDs

• CAS Number: 100-53-8
• EC Number: 202-862-5
• MDL Number: MFCD00004867
• Beilstein Number: 605864
• Merck Index: 149322
• PubChem SID: 162039199; 24848079; 24891657; 24900884
• PubChem CID: 7509
• CHEMBL: 1224557
• Chemspider ID: 13851383
• FEMA ID: 2147
• Wikipedia Title: Benzyl_mercaptan
• Council of Europe Number: 477
• Flavis Number: 12.005

CALCULATED PROPERTIES

• Acid pKa: 9.931181
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4572506
• LogD (pH = 7.4): 2.4560812
• Log P: 2.4572654
• Molar Refractivity: 38.9025 cm^3
• Polarizability: 15.267098 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: low in water
• Apperance: colourless liquid with a leek or garlic-like odour
• Melting Point: -30°C
• Boiling Point: 194-195 °C(lit.); 194-195°C; 194-195°C; 195 °C
• Flash Point: 158 °F; 70 °C; 70°C; 70°C(158°F)
• Density: 1.053; 1.058; 1.058 g/mL; 1.058 g/mL at 25 °C(lit.)
• Refractive Index: 1.5751; 1.5760; n20/D 1.575(lit.); n20/D 1.576
• Vapor Density: >4 (vs air)
• Organoleptic: meaty

Safety Information

• Storage Warning: Air Sensitive; Toxic
• RTECS: XT8650000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 22-23; 22-23-50/53
• Safety Statements: 23-26-36/37/39-45; 23-36-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• Main Hazard: stench
• GHS Hazard statements: H302-H330; H330-H302-H400-H410-H227
• GHS Precautionary statements: P260-P280F-P273-P304+P340-P310-P501A; P260-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: Kosher; NI; purum
• Linear Formula: C6H5CH2SH

DETAILS

MP Biomedicals - 05221916

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B25401

Packaging
5, 100 g in glass bottle

Sigma Aldrich - W214701

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum