2-methoxy-1,3-thiazole

• ChemBase ID: 63896
• Molecular Formular: C4H5NOS
• Molecular Mass: 115.1536
• Monoisotopic Mass: 115.00918479
• SMILES: c1(nccs1)OC
• Canonical SMILES: COc1nccs1
• InChI: InChI=1S/C4H5NOS/c1-6-4-5-2-3-7-4/h2-3H,1H3
• InChIKey: MJJRDTKNLLMJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1,3-thiazole
• IUPAC Traditional name: 2-methoxy-1,3-thiazole
• Synonyms: 2-Methoxy-1,3-thiazole; 2-Methoxythiazole; 2-Methoxythiazole; 2-甲氧基噻唑

Database IDs

• CAS Number: 14542-13-3
• MDL Number: MFCD01631143
• PubChem SID: 24879752; 162029635
• PubChem CID: 575451

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1586134
• LogD (pH = 7.4): 1.1586173
• Log P: 1.1586174
• Molar Refractivity: 27.2029 cm^3
• Polarizability: 10.693279 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-151 °C(lit.); 150-151°C
• Flash Point: 120.2 °F; 49 °C; 49°C(120°F)
• Refractive Index: n20/D 1.5150(lit.)

Safety Information

• Storage Warning: IRRITANT
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: false; 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C4H5NOS

DETAILS

Sigma Aldrich - 558532

Packaging
5 g in glass bottle