3,5-dimethylbenzene-1-thiol

• ChemBase ID: 8477
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: Cc1cc(C)cc(c1)S
• Canonical SMILES: Cc1cc(C)cc(c1)S
• InChI: InChI=1S/C8H10S/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
• InChIKey: CESBAYSBPMVAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylbenzene-1-thiol
• IUPAC Traditional name: 3,5-dimethylbenzenethiol
• Synonyms: 3,5-Dimethylbenzenethiol; m-Xylene-5-thiol; 5-Mercapto-m-xylene; 3,5-Dimethylthiophenol; 3,5-Dimethylthiophenol; 3,5-Dimethylbenzenethiol; 3,5-Dimethylthiophenol; 3,5-dimethylbenzene-1-thiol; 3,5-二甲基硫代苯酚; 3,5-二甲基硫代苯酚; 3,5-二甲基苯硫酚

Database IDs

• CAS Number: 38360-81-5
• EC Number: 253-901-8
• MDL Number: MFCD00040226
• Beilstein Number: 3233085
• PubChem SID: 24874284; 160971784
• PubChem CID: 117548

CALCULATED PROPERTIES

• Acid pKa: 6.858282
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.075381
• LogD (pH = 7.4): 2.4951653
• Log P: 3.0932958
• Molar Refractivity: 44.1502 cm^3
• Polarizability: 16.936592 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127.5 °C/50 mmHg(lit.); 127.5°C/50mm; 127°C/50mm; 96°C/12mm
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Density: 1.015; 1.015 g/mL at 25 °C(lit.); 1.020
• Refractive Index: 1.5675; n20/D 1.568(lit.)

Safety Information

• Storage Warning: IRRITANT, STENCH; Toxic/Harmful/Stench/Keep Cold/Store under Argon
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 23-26-36/37; 26
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P305 + P351 + P338

Product Information

• Purity: 90%; 97%
• Linear Formula: (CH3)2C6H3SH

DETAILS

Sigma Aldrich - 522929

Packaging
5 g in glass bottle