2-chloro-7-nitro-1,3-benzothiazole

• ChemBase ID: 804953
• Molecular Formular: C7H3ClN2O2S
• Molecular Mass: 214.62892
• Monoisotopic Mass: 213.96037603
• SMILES: c12sc(nc1cccc2[N+](=O)[O-])Cl
• Canonical SMILES: Clc1nc2c(s1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O2S/c8-7-9-4-2-1-3-5(10(11)12)6(4)13-7/h1-3H
• InChIKey: QJZBFYGAHQZGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-nitro-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-7-nitro-1,3-benzothiazole
• Synonyms: 2-CHLORO-7-NITRO-BENZOTHIAZOLE

Database IDs

• CAS Number: 2942-22-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9674702
• LogD (pH = 7.4): 2.9674702
• Log P: 2.9674702
• Molar Refractivity: 48.4751 cm^3
• Polarizability: 19.575327 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%