6-acetyl-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 140768
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: CC(=O)c1ccc2c(c1)sc(=O)[nH]2
• Canonical SMILES: CC(=O)c1ccc2c(c1)sc(=O)[nH]2
• InChI: InChI=1S/C9H7NO2S/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)
• InChIKey: UFRAIEFXNRTICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 6-acetyl-3H-1,3-benzothiazol-2-one
• Synonyms: 6-Acetyl-2(3H)-benzothiazolone; 6-乙酰基-2(3H)-苯并噻唑酮

Database IDs

• CAS Number: 133044-44-7
• MDL Number: MFCD02660572
• PubChem SID: 162235008; 24884617
• PubChem CID: 689053

CALCULATED PROPERTIES

• Acid pKa: 11.055374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5471609
• LogD (pH = 7.4): 1.5470707
• Log P: 1.5471619
• Molar Refractivity: 53.1103 cm^3
• Polarizability: 19.456367 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-194 °C; 190-194°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: 97%
• Impurities: ~2.8 wt. % methanol
• Empirical Formula (Hill Notation): C9H7NO2S

DETAILS

Sigma Aldrich - 663182

Packaging
1, 10 g in glass bottle