2,5-dichloro-1,3-benzothiazole

• ChemBase ID: 68011
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: s1c(nc2c1ccc(c2)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(s2)Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H
• InChIKey: LHUHAARPMJISMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-1,3-benzothiazole
• IUPAC Traditional name: 2,5-dichloro-1,3-benzothiazole
• Synonyms: 2,5-Dichlorobenzothiazole

Database IDs

• CAS Number: 2941-48-2
• MDL Number: MFCD00044024
• PubChem SID: 162033743
• PubChem CID: 13314816

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6315296
• LogD (pH = 7.4): 3.6315308
• Log P: 3.6315308
• Molar Refractivity: 46.9594 cm^3
• Polarizability: 19.50209 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+%; 98%