4-chloro-1,3-benzothiazole

• ChemBase ID: 67091
• Molecular Formular: C7H4ClNS
• Molecular Mass: 169.63136
• Monoisotopic Mass: 168.97529781
• SMILES: s1cnc2c1cccc2Cl
• Canonical SMILES: Clc1cccc2c1ncs2
• InChI: InChI=1S/C7H4ClNS/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H
• InChIKey: IFEPGHPDQJOYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-benzothiazole
• IUPAC Traditional name: 4-chloro-1,3-benzothiazole
• Synonyms: 4-Chlorobenzothiazole

Database IDs

• CAS Number: 3048-45-1
• MDL Number: MFCD11040158
• PubChem SID: 162032827
• PubChem CID: 10821026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.717492
• LogD (pH = 7.4): 2.7175162
• Log P: 2.7175164
• Molar Refractivity: 41.9335 cm^3
• Polarizability: 17.509047 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%