2,7-dichloro-1,3-benzothiazole

• ChemBase ID: 291919
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: Clc1nc2c(s1)c(Cl)ccc2
• Canonical SMILES: Clc1sc2c(n1)cccc2Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H
• InChIKey: MBKFIAXHERNXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dichloro-1,3-benzothiazole
• IUPAC Traditional name: 2,7-dichloro-1,3-benzothiazole
• Synonyms: 2,7-Dichlorobenzo[d]thiazole; 2,7-DICHLOROBENZOTHIAZOLE

Database IDs

• CAS Number: 2942-23-6
• MDL Number: MFCD09037778
• PubChem SID: 180677450
• PubChem CID: 11321652

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.631529
• LogD (pH = 7.4): 3.6315308
• Log P: 3.6315308
• Molar Refractivity: 46.9594 cm^3
• Polarizability: 19.523108 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%