2,6-dimethylbenzene-1-thiol

• ChemBase ID: 8475
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: Cc1c(c(C)ccc1)S
• Canonical SMILES: Cc1cccc(c1S)C
• InChI: InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
• InChIKey: QCLJODDRBGKIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylbenzene-1-thiol
• IUPAC Traditional name: 2,6-dimethylbenzenethiol
• Synonyms: 2,6-Dimethylthiophenol; 2,6-Dimethylbenzenethiol; 2,6-Dimethylthiophenol; 2,6-Dimethylbenzenethiol; 2,6-Dimethylthiophenol; 2,6-二甲基巯基苯酚; 2,6-二甲基苯硫酚

Database IDs

• CAS Number: 118-72-9
• EC Number: 204-272-3
• MDL Number: MFCD00010021
• Beilstein Number: 1099405
• PubChem SID: 24901839; 24858548; 160971782
• PubChem CID: 61045
• FEMA ID: 3666
• Flavis Number: 12.082

CALCULATED PROPERTIES

• Acid pKa: 6.896114
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0768454
• LogD (pH = 7.4): 2.520063
• Log P: 3.0932958
• Molar Refractivity: 44.1502 cm^3
• Polarizability: 16.937124 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122 °C/50 mmHg; 122 °C/50 mmHg(lit.); 122°C/50mm; 122°C/50mm
• Flash Point: 186.8 °F; 85°C(185°F); 86 °C
• Density: 1.038; 1.038 g/mL at 25 °C; 1.038 g/mL at 25 °C(lit.)
• Refractive Index: 1.5749; n20/D 1.5749(lit.); n20/D 1.575
• Organoleptic: sulfurous

Safety Information

• Storage Warning: IRRITANT, STENCH; Moisture Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 23-26-36/37; 26-36/37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: human ... GABRA1(2554)

Product Information

• Purity: ≥95%; 95%; 97%
• Grade: Halal; Kosher; NI
• Linear Formula: (CH3)2C6H3SH

DETAILS

Sigma Aldrich - W366609

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

Sigma Aldrich - 306940

Packaging
1, 5 g in glass bottle