2-chloro-5-(trifluoromethyl)-1,3-benzothiazole

• ChemBase ID: 280676
• Molecular Formular: C8H3ClF3NS
• Molecular Mass: 237.6293296
• Monoisotopic Mass: 236.96268244
• SMILES: n1c(sc2c1cc(C(F)(F)F)cc2)Cl
• Canonical SMILES: Clc1sc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NS/c9-7-13-5-3-4(8(10,11)12)1-2-6(5)14-7/h1-3H
• InChIKey: KMHYDRGLBQZDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)-1,3-benzothiazole
• Synonyms: 2-chloro-5-(trifluoromethyl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD09749242
• PubChem SID: 180666207
• PubChem CID: 21985849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9053333
• LogD (pH = 7.4): 3.9053345
• Log P: 3.9053345
• Molar Refractivity: 48.1283 cm^3
• Polarizability: 18.844376 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.77

Product Information

• Purity: 95%