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

• ChemBase ID: 289160
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: FC(c1ccc2oc(Cl)nc2c1)(F)F
• Canonical SMILES: Clc1oc2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO/c9-7-13-5-3-4(8(10,11)12)1-2-6(5)14-7/h1-3H
• InChIKey: USIZXRJQPABFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)-1,3-benzoxazole
• Synonyms: 2-Chloro-5-(trifluoromethyl)benzo[d]oxazole; 2-CHLORO-5-(TRIFLUOROMETHYL)-1,3-BENZOXAZOLE

Database IDs

• CAS Number: 114997-91-0
• MDL Number: MFCD18250484
• PubChem SID: 180674691
• PubChem CID: 14169816

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1117282
• LogD (pH = 7.4): 3.1117282
• Log P: 3.1117282
• Molar Refractivity: 43.7227 cm^3
• Polarizability: 17.12259 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%