1-(1,3-thiazol-2-yl)propan-1-one

• ChemBase ID: 59499
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: c1(nccs1)C(=O)CC
• Canonical SMILES: CCC(=O)c1nccs1
• InChI: InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3
• InChIKey: TYRAENAWSLPSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)propan-1-one
• IUPAC Traditional name: thiazole, 2-propionyl-
• Synonyms: Ethyl 2-thiazolyl ketone; 2-Propionylthiazole; 1-(1,3-Thiazol-2-yl)propan-1-one; 2-丙酰噻唑

Database IDs

• CAS Number: 43039-98-1
• MDL Number: MFCD01681404
• PubChem SID: 162064262
• PubChem CID: 65288

CALCULATED PROPERTIES

• Acid pKa: 14.398421
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2677618
• LogD (pH = 7.4): 1.2677667
• Log P: 1.2677668
• Molar Refractivity: 35.7733 cm^3
• Polarizability: 13.737993 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/5mm
• Flash Point: >100°C(212°F)
• Density: 1.174

Safety Information

• Storage Warning: IRRITANT
• RTECS: XJ5123000
• TSCA Listed: false; 否
• GHS Hazard statements: H303
• GHS Precautionary statements: P312

Product Information

• Purity: 99%