2,5-dimethylbenzene-1-thiol

• ChemBase ID: 8476
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: c1(ccc(c(c1)S)C)C
• Canonical SMILES: Cc1ccc(c(c1)S)C
• InChI: InChI=1S/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
• InChIKey: NHAUBUMQRJWWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzene-1-thiol
• IUPAC Traditional name: 2,5-dimethylbenzenethiol
• Synonyms: 2,5-Dimethyl thiophenol; 2,5-Dimethylthiophenol; 2,5-Dimethylbenzenethiol; 2,5-Dimethylbenzenethiol; 2,5-Dimethylthiophenol 98%; 2,5-Dimethylthiophenol; 2,5-dimethylbenzene-1-thiol; 2,5-Dimethylthiophenol; 2,5-二甲基巯基苯酚; 2,5-二甲基苯硫酚

Database IDs

• CAS Number: 4001-61-0
• EC Number: 223-649-3
• MDL Number: MFCD00010020
• Beilstein Number: 2040348
• PubChem SID: 160971783; 24856649
• PubChem CID: 77615

CALCULATED PROPERTIES

• Molar Refractivity: 44.1502 cm^3
• Polarizability: 16.936522 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.8700986
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0758514
• LogD (pH = 7.4): 2.5029695
• Log P: 3.0932958

PROPERTIES

Physical Property

• Boiling Point: 126°C/50mm; 126.3 °C/50 mmHg(lit.); 126.3°C/50mm; 126-127°C/50mm
• Flash Point: 181.4 °F; 83 °C; 83°C(181°F)
• Density: 1.02; 1.02 g/mL at 25 °C(lit.); 1.020
• Refractive Index: 1.5698; n20/D 1.5698(lit.)
• Hydrophobicity(logP): 3.533

Safety Information

• Storage Warning: IRRITANT, STENCH; Irritant/Stench
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 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

Product Information

• Purity: 90%; 95%; 98%
• Grade: technical grade
• Linear Formula: (CH3)2C6H3SH

DETAILS

Sigma Aldrich - 275468

Packaging
5, 25 g in glass bottle