3-methoxybenzene-1-thiol

• ChemBase ID: 7803
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: c1cc(cc(c1)S)OC
• Canonical SMILES: COc1cccc(c1)S
• InChI: InChI=1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3
• InChIKey: QMVAZEHZOPDGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzene-1-thiol
• IUPAC Traditional name: 3-methoxy thiophenol
• Synonyms: 2-Thioanisole; 3-Methoxythiophenol; 3-Methoxy thiophenol; 3-Methoxybenzenethiol; 3-Mercaptoanisole; 3-Methoxythiophenol; 3-Methoxybenzenethiol; 3-甲氧基硫代苯酚; 间甲氧基苯硫酚; 3-甲氧基苯硫酚

Database IDs

• CAS Number: 15570-12-4; 155570-12-4
• EC Number: 239-617-7
• MDL Number: MFCD00004841
• Beilstein Number: 2041496
• PubChem SID: 160971110; 24883968; 24849559
• PubChem CID: 84989

CALCULATED PROPERTIES

• Acid pKa: 6.1598926
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8263856
• LogD (pH = 7.4): 0.8622417
• Log P: 1.9087818
• Molar Refractivity: 40.531 cm^3
• Polarizability: 15.889852 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 223-226 °C(lit.); 223-226°C; 225-227°C; 225-227°C
• Flash Point: 204.8 °F; 96 °C; 96°C(204°F)
• Density: 1.13 g/mL at 25 °C(lit.); 1.130; 1.136; 1.141
• Refractive Index: 1.5865; 1.5878; n20/D 1.587; n20/D 1.587(lit.)
• Hydrophobicity(logP): 2.539

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, STENCH; Toxic/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 23-26-36/37; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280H-P305+P351+P338; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: CH3OC6H4SH

DETAILS

Sigma Aldrich - 155705

Packaging
5, 25 g in glass bottle