N-(5-chloro-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 141073
• Molecular Formular: C5H5ClN2OS
• Molecular Mass: 176.624
• Monoisotopic Mass: 175.98111147
• SMILES: CC(=O)Nc1ncc(s1)Cl
• Canonical SMILES: CC(=O)Nc1ncc(s1)Cl
• InChI: InChI=1S/C5H5ClN2OS/c1-3(9)8-5-7-2-4(6)10-5/h2H,1H3,(H,7,8,9)
• InChIKey: YLRXYIGXXMJPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: N-(5-chloro-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-Acetamido-5-chlorthiazol; 2-Acetamido-5-chlorothiazole; 2-乙酸胺基-5-氯噻唑; 2-乙酰胺基-5-氯噻唑

Database IDs

• CAS Number: 20256-39-7
• EC Number: 000-000-0
• MDL Number: MFCD01318098
• Beilstein Number: 120475
• PubChem SID: 162235308; 24885144
• PubChem CID: 4684134

CALCULATED PROPERTIES

• Acid pKa: 10.806168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3240374
• LogD (pH = 7.4): 1.3238777
• Log P: 1.3240396
• Molar Refractivity: 39.5674 cm^3
• Polarizability: 15.108464 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-212 °C; 208-212°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C5H5ClN2OS

DETAILS

Sigma Aldrich - 673129

Packaging
10 g in glass bottle