4-bromo-2-chloro-1,3-benzothiazole

• ChemBase ID: 69196
• Molecular Formular: C7H3BrClNS
• Molecular Mass: 248.52742
• Monoisotopic Mass: 246.88580978
• SMILES: s1c(nc2c1cccc2Br)Cl
• Canonical SMILES: Clc1sc2c(n1)c(Br)ccc2
• InChI: InChI=1S/C7H3BrClNS/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H
• InChIKey: HWPFBBVUHHRYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-1,3-benzothiazole
• IUPAC Traditional name: 4-bromo-2-chloro-1,3-benzothiazole
• Synonyms: 2-Chloro-4-bromobenzothiazole; 4-Bromo-2-chloro-1,3-benzothiazole

Database IDs

• CAS Number: 182344-57-6
• MDL Number: MFCD04971817
• PubChem SID: 162034925
• PubChem CID: 2049865

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7962384
• LogD (pH = 7.4): 3.7962387
• Log P: 3.7962387
• Molar Refractivity: 49.7774 cm^3
• Polarizability: 20.468273 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.709

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 91%; 95+%; 98%