2-chloro-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 147927
• Molecular Formular: C7H4ClNO3S
• Molecular Mass: 217.62956
• Monoisotopic Mass: 216.96004167
• SMILES: c1ccc2c(c1)C(=O)N(S2(=O)=O)Cl
• Canonical SMILES: O=C1c2ccccc2S(=O)(=O)N1Cl
• InChI: InChI=1S/C7H4ClNO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H
• InChIKey: VKWMGUNWDFIWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 2-chloro-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: N-Chlorosaccharin; N-氯邻磺酰苯甲酰亚胺

Database IDs

• CAS Number: 14070-51-0
• MDL Number: MFCD00274277
• PubChem SID: 24868722; 162242108
• PubChem CID: 4586058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2110281
• LogD (pH = 7.4): 1.2110281
• Log P: 1.2110281
• Molar Refractivity: 47.7306 cm^3
• Polarizability: 18.61015 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 22-26-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H4ClNO3S

DETAILS

Sigma Aldrich - 452742

Packaging
25 g in glass bottle