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

• ChemBase ID: 117610
• Molecular Formular: C8H3ClF3NOS
• Molecular Mass: 253.6287296
• Monoisotopic Mass: 252.95759706
• SMILES: n1c(sc2c1ccc(c2)OC(F)(F)F)Cl
• Canonical SMILES: Clc1nc2c(s1)cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C8H3ClF3NOS/c9-7-13-5-2-1-4(3-6(5)15-7)14-8(10,11)12/h1-3H
• InChIKey: PPGSYGPSOLZOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethoxy)-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-6-(trifluoromethoxy)-1,3-benzothiazole
• Synonyms: 2-Chloro-6-(trifluoromethoxy)benzo[d]thiazole; 2-chloro-6-(trifluoromethoxy)-1,3-benzothiazole

Database IDs

• CAS Number: 133840-96-7
• MDL Number: MFCD09743918
• PubChem SID: 162089465
• PubChem CID: 10037924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.458595
• LogD (pH = 7.4): 4.4585977
• Log P: 4.4585977
• Molar Refractivity: 45.2249 cm^3
• Polarizability: 19.631536 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.34876

Product Information

• Purity: 95+%