5-(chloromethyl)-3-(propan-2-yl)-1,2-oxazole

• ChemBase ID: 37927
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: n1c(cc(o1)CCl)C(C)C
• Canonical SMILES: ClCc1onc(c1)C(C)C
• InChI: InChI=1S/C7H10ClNO/c1-5(2)7-3-6(4-8)10-9-7/h3,5H,4H2,1-2H3
• InChIKey: DXCHZEISFLMPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-isopropyl-1,2-oxazole
• Synonyms: 5-(Chloromethyl)-3-isopropylisoxazole; 5-(Chloromethyl)-3-isopropylisoxazole

Database IDs

• CAS Number: 64988-71-2
• MDL Number: MFCD09701716
• PubChem SID: 161001234
• PubChem CID: 12364602

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2199242
• LogD (pH = 7.4): 2.2199266
• Log P: 2.2199268
• Molar Refractivity: 41.0373 cm^3
• Polarizability: 15.461127 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H10ClNO

DETAILS

Sigma Aldrich - CBR00283

Other Notes
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Legal Information
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