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

• ChemBase ID: 139908
• Molecular Formular: C7H4N2O3S
• Molecular Mass: 196.18326
• Monoisotopic Mass: 195.994263
• SMILES: c1cc2c(cc1[N+](=O)[O-])sc(=O)[nH]2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)sc(=O)[nH]2
• InChI: InChI=1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
• InChIKey: QITPMSSAFSZYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 6-nitro-3H-1,3-benzothiazol-2-one
• Synonyms: 6-Nitro-2-benzothiazolinone; 6-Nitrobenzo[d]thiazol-2(3H)-one; 6-硝基-2-苯并噻唑啉酮

Database IDs

• CAS Number: 28620-12-4
• MDL Number: MFCD00239350
• PubChem SID: 24867713; 162234155
• PubChem CID: 641571

CALCULATED PROPERTIES

• Acid pKa: 10.7697115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9294964
• LogD (pH = 7.4): 1.9293226
• Log P: 1.9294987
• Molar Refractivity: 49.028 cm^3
• Polarizability: 17.676773 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H4N2O3S

DETAILS

Sigma Aldrich - 441929

Packaging
1, 5 g in glass bottle