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

• ChemBase ID: 113798
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: n1c(sc2c1c(ccc2)C)Cl
• Canonical SMILES: Clc1sc2c(n1)c(C)ccc2
• InChI: InChI=1S/C8H6ClNS/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3
• InChIKey: NYNLRPVNVRAELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-4-methyl-1,3-benzothiazole
• Synonyms: 2-Chloro-4-methyl-benzothiazole; 2-CHLORO-4-METHYLBENZOTHIAZOLE

Database IDs

• CAS Number: 3622-32-0
• MDL Number: MFCD03840701
• PubChem SID: 162100132
• PubChem CID: 2049860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5409036
• LogD (pH = 7.4): 3.5409074
• Log P: 3.5409074
• Molar Refractivity: 47.1958 cm^3
• Polarizability: 19.363287 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.209

Product Information

• Purity: 95+%; 98%