3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride

• ChemBase ID: 98322
• Molecular Formular: C6H3ClF3NO2
• Molecular Mass: 213.5417296
• Monoisotopic Mass: 212.98044068
• SMILES: n1c(c(c(o1)C(F)(F)F)C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1c(C)noc1C(F)(F)F
• InChI: InChI=1S/C6H3ClF3NO2/c1-2-3(5(7)12)4(13-11-2)6(8,9)10/h1H3
• InChIKey: LBYWKQKWBJMFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride
• IUPAC Traditional name: 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl chloride
• Synonyms: 3-Methyl-5-(trifluoromethyl)isoxazole-4-carbonyl chloride 97%

Database IDs

• MDL Number: MFCD00832757
• PubChem SID: 162084768
• PubChem CID: 2775643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4579234
• LogD (pH = 7.4): 1.4579235
• Log P: 1.4579235
• Molar Refractivity: 39.0574 cm^3
• Polarizability: 13.674934 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant