2-methylbenzene-1-thiol

• ChemBase ID: 93023
• Molecular Formular: C7H8S
• Molecular Mass: 124.20342
• Monoisotopic Mass: 124.03467126
• SMILES: Sc1c(cccc1)C
• Canonical SMILES: Cc1ccccc1S
• InChI: InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
• InChIKey: LXUNZSDDXMPKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1-thiol
• IUPAC Traditional name: 2-methylbenzenethiol
• Synonyms: 2-methylbenzene-1-thiol; o-Thiocresol; 2-Methylbenzenethiol; 2-Methylbenzenethiol; 2-Thiocresol; 2-Thiotoluene; 2-Methylthiophenol 98%; o-Toluenethiol; 2-Mercaptotoluene; 2-Methylthiophenol; o-Thiocresol; 邻甲苯硫酚; 2-甲基苯硫酚; 2-甲基苯硫酚; 邻硫甲酚; 邻硫代甲酚

Database IDs

• CAS Number: 137-06-4
• EC Number: 205-276-8
• MDL Number: MFCD00004838
• Beilstein Number: 774068
• Merck Index: 149325
• PubChem SID: 24900085; 24901578; 162079721
• PubChem CID: 8712
• FEMA ID: 3240
• Council of Europe Number: 2272
• Flavis Number: 12.027

CALCULATED PROPERTIES

• Acid pKa: 6.783132
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5586631
• LogD (pH = 7.4): 1.9316396
• Log P: 2.5798743
• Molar Refractivity: 39.109 cm^3
• Polarizability: 15.171311 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10-12 °C(lit.); 10-12°C; 10-12°C
• Boiling Point: 195 °C(lit.); 195°C; 195°C
• Flash Point: 147.2 °F; 63°C(145°F); 64 °C
• Density: 1.054; 1.054 g/mL at 25 °C(lit.)
• Refractive Index: 1.578; 1.5800; n20/D 1.578(lit.)
• Hydrophobicity(logP): 3.034
• Organoleptic: meaty; alliaceous (onion, garlic)

Safety Information

• Storage Warning: Air Sensitive; Toxic/Harmful/Stench
• RTECS: XT8750000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-37/38-41; 37/38-41
• Safety Statements: 26-39; 9-23-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H331-H302-H312-H315-H335-H318
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95%; 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3C6H4SH

DETAILS

Sigma Aldrich - T28509

Packaging
5 g in glass bottle