2,4-dichloro-1,3-benzothiazole

• ChemBase ID: 66679
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: s1c(nc2c1cccc2Cl)Cl
• Canonical SMILES: Clc1nc2c(s1)cccc2Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H
• InChIKey: JJWANONAOYNRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1,3-benzothiazole
• IUPAC Traditional name: 2,4-dichloro-1,3-benzothiazole
• Synonyms: 2,4-Dichloro-benzothiazole; 2,4-Dichlorobenzothiazole

Database IDs

• CAS Number: 3622-30-8
• MDL Number: MFCD00127716
• PubChem SID: 162032416
• PubChem CID: 77177

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6315305
• LogD (pH = 7.4): 3.6315308
• Log P: 3.6315308
• Molar Refractivity: 46.9594 cm^3
• Polarizability: 19.525139 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.503

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%