3,4-dimethoxybenzene-1-thiol

• ChemBase ID: 8429
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: COc1ccc(cc1OC)S
• Canonical SMILES: COc1cc(S)ccc1OC
• InChI: InChI=1S/C8H10O2S/c1-9-7-4-3-6(11)5-8(7)10-2/h3-5,11H,1-2H3
• InChIKey: MTKAJLNGIVXZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxybenzene-1-thiol
• IUPAC Traditional name: 3,4-dimethoxybenzenethiol
• Synonyms: 3,4-dimethoxybenzene-1-thiol; 3,4-Dimethoxythiophenol; 3,4-Dimethoxybenzenethiol; 3,4-Dimethoxythiophenol; 4-Mercaptoveratrole; 3,4-二甲氧基苯硫酚

Database IDs

• CAS Number: 700-96-9
• MDL Number: MFCD00052823
• Beilstein Number: 1945136
• PubChem SID: 160971736; 24884589
• PubChem CID: 136539

CALCULATED PROPERTIES

• Acid pKa: 5.960662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6275966
• LogD (pH = 7.4): 0.60388875
• Log P: 1.7511104
• Molar Refractivity: 46.9942 cm^3
• Polarizability: 18.402437 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104°C/0.05mm; 263°C
• Flash Point: >113°C(235°F)
• Density: 1.175 g/mL at 25 °C; 1.190
• Refractive Index: 1.5900; 1.5910; n20/D 1.591
• Hydrophobicity(logP): 2.227

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, STENCH
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 22
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H312-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H10O2S

DETAILS

Sigma Aldrich - 662518

Packaging
1, 10 g in glass bottle