2-chloro-5-nitro-1,3-benzothiazole

• ChemBase ID: 287590
• Molecular Formular: C7H3ClN2O2S
• Molecular Mass: 214.62892
• Monoisotopic Mass: 213.96037603
• SMILES: O=[N+](c1ccc2sc(Cl)nc2c1)[O-]
• Canonical SMILES: Clc1sc2c(n1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O2S/c8-7-9-5-3-4(10(11)12)1-2-6(5)13-7/h1-3H
• InChIKey: BSHJRTMGKFPQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitro-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-5-nitro-1,3-benzothiazole
• Synonyms: 2-Chloro-5-nitrobenzothiazole

Database IDs

• CAS Number: 3622-38-6
• PubChem SID: 180673121
• PubChem CID: 11413249

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: 19.561056 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%