1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 81239
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: n1c(sc(c1C)C(=O)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
• InChIKey: BLQOKWQUTLNKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(dimethyl-1,3-thiazol-5-yl)ethanone
• Synonyms: 5-Acetyl-2,4-dimethylthiazole; 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone; 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethan-1-one; 1-(2,4-Dimethylthiazol-5-yl)ethanone; 2,4-二甲基-5-乙酰基噻唑; 5-乙酰基-2,4-二甲基噻唑

Database IDs

• CAS Number: 38205-60-6
• EC Number: 253-826-0
• MDL Number: MFCD00005331
• Beilstein Number: 120560
• PubChem SID: 162068358; 24857956
• PubChem CID: 520888

CALCULATED PROPERTIES

• Acid pKa: 14.884943
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5764439
• LogD (pH = 7.4): 0.57655895
• Log P: 0.57656044
• Molar Refractivity: 40.4855 cm^3
• Polarizability: 15.405591 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228-230 °C(lit.); 230°C
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.15 g/mL at 25 °C(lit.); 1.150
• Refractive Index: 1.5430; n20/D 1.543(lit.)
• Hydrophobicity(logP): 1.26

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43; 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319; H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311; P280G-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%; 96%; 98%; 99%
• Empirical Formula (Hill Notation): C7H9NOS

DETAILS

Sigma Aldrich - 298085

Packaging
5 g in glass bottle