3,4-dimethylbenzene-1-thiol

• ChemBase ID: 75425
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: Sc1ccc(c(c1)C)C
• Canonical SMILES: Sc1ccc(c(c1)C)C
• InChI: InChI=1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
• InChIKey: IDKCKPBAFOIONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylbenzene-1-thiol
• IUPAC Traditional name: 3,4-dimethylbenzenethiol
• Synonyms: 3,4-Dimethylthiophenol; 3,4-Dimethylbenzenethiol; 4-Mercapto-o-xylene; o-Xylene-4-thiol; 3,4-Dimethylthiophenol 98%; 3,4-Dimethylbenzenethiol; 3,4-Dimethylthiophenol; 3,4-二甲基巯基苯酚; 3,4-二甲基苯硫酚

Database IDs

• CAS Number: 18800-53-8
• EC Number: 242-587-8
• MDL Number: MFCD00010023
• Beilstein Number: 2040353
• PubChem SID: 162040343; 24856339
• PubChem CID: 87799

CALCULATED PROPERTIES

• Acid pKa: 6.869808
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0758402
• LogD (pH = 7.4): 2.502778
• Log P: 3.0932958
• Molar Refractivity: 44.1502 cm^3
• Polarizability: 16.935535 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218 °C(lit.); 218°C; 218°C
• Flash Point: 194 °F; 90 °C; 90°C; 90°C(194°F)
• Density: 1.027; 1.027 g/mL at 25 °C(lit.)
• Refractive Index: 1.5736; n20/D 1.5736(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Stench/Air Sensitive/Keep Cold/Store under Argon
• 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: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H315-H319-H335-H227; H315-H319-H335
• 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: 98%
• Linear Formula: (CH3)2C6H3SH

DETAILS

Sigma Aldrich - 269689

Packaging
1 g in glass bottle