2-chloro-6-(trifluoromethyl)-1,3-benzothiazole

• ChemBase ID: 68598
• Molecular Formular: C8H3ClF3NS
• Molecular Mass: 237.6293296
• Monoisotopic Mass: 236.96268244
• SMILES: s1c(nc2c1cc(cc2)C(F)(F)F)Cl
• Canonical SMILES: Clc1nc2c(s1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NS/c9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h1-3H
• InChIKey: YIRRVMGAKFESLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)-1,3-benzothiazole
• Synonyms: 2-Chloro-6-trifluoromethylbenzothiazole; 2-CHLORO-6-(TRIFLUOROMETHYL)BENZOTHIAZOLE

Database IDs

• CAS Number: 159870-86-7
• MDL Number: MFCD08459022
• PubChem SID: 162034328
• PubChem CID: 11470419

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9053328
• LogD (pH = 7.4): 3.9053345
• Log P: 3.9053345
• Molar Refractivity: 48.1283 cm^3
• Polarizability: 18.844635 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%