2,5-dimethoxybenzene-1-thiol

• ChemBase ID: 8430
• Molecular Formular: C8H10O2S
• Molecular Mass: 170.2288
• Monoisotopic Mass: 170.04015056
• SMILES: c1(S)c(OC)ccc(OC)c1
• Canonical SMILES: COc1ccc(c(c1)S)OC
• InChI: InChI=1S/C8H10O2S/c1-9-6-3-4-7(10-2)8(11)5-6/h3-5,11H,1-2H3
• InChIKey: SESUUAOAUZDHHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxybenzene-1-thiol
• IUPAC Traditional name: 2,5-dimethoxybenzenethiol
• Synonyms: 2,5-dimethoxybenzene-1-thiol; 2,5-Dimethoxythiophenol; 2,5-Dimethoxybenzenethiol; 2,5-Dimethoxyphenyl mercaptan; 2,5-Dimethoxythiophenol; 2,5-二甲氧基苯硫酚

Database IDs

• CAS Number: 1483-27-8
• MDL Number: MFCD00052738
• Beilstein Number: 1867842
• PubChem SID: 24856647; 160971737
• PubChem CID: 519009

CALCULATED PROPERTIES

• Acid pKa: 5.8244176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5903195
• LogD (pH = 7.4): 0.5462279
• Log P: 1.7511104
• Molar Refractivity: 46.9942 cm^3
• Polarizability: 18.407324 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 278°C; 88-90 °C/0.5 mmHg(lit.); 88-90°C/0.5mm
• Flash Point: 122°C(252°F)
• Density: 1.134 g/mL at 25 °C(lit.); 1.14
• Refractive Index: 1.5845; n20/D 1.5860(lit.)
• Hydrophobicity(logP): 2.544

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Stench/Air Sensitive/Keep Cold/Store under Argon; IRRITANT, STENCH
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3334
• German water hazard class: 3
• Hazard Class: 9
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 9-23-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-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: 95%; 98%
• Linear Formula: (CH3O)2C6H3SH

DETAILS

Sigma Aldrich - 275425

Packaging
1, 5 g in glass bottle