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

• ChemBase ID: 117569
• Molecular Formular: C8H5BrClNS
• Molecular Mass: 262.554
• Monoisotopic Mass: 260.90145985
• SMILES: n1c(sc2c1c(cc(c2)Br)C)Cl
• Canonical SMILES: Brc1cc(C)c2c(c1)sc(n2)Cl
• InChI: InChI=1S/C8H5BrClNS/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3
• InChIKey: MIOUEGRJFWZAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-4-methyl-1,3-benzothiazole
• IUPAC Traditional name: 6-bromo-2-chloro-4-methyl-1,3-benzothiazole
• Synonyms: 6-bromo-2-chloro-4-methyl-1,3-benzothiazole

Database IDs

• CAS Number: 1177325-89-1
• MDL Number: MFCD16653205
• PubChem SID: 162089840
• PubChem CID: 45496571

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3096566
• LogD (pH = 7.4): 4.30966
• Log P: 4.30966
• Molar Refractivity: 54.8186 cm^3
• Polarizability: 22.196884 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.081

Product Information

• Purity: 95+%