5-(chloromethyl)-1,3-oxazole; tetrakis(dichloromethane)

• ChemBase ID: 294595
• Molecular Formular: C8H12Cl9NO
• Molecular Mass: 457.26398
• Monoisotopic Mass: 452.81156313
• SMILES: ClCc1cnco1.ClCCl.ClCCl.ClCCl.ClCCl
• Canonical SMILES: ClCc1ocnc1.ClCCl.ClCCl.ClCCl.ClCCl
• InChI: InChI=1S/C4H4ClNO.4CH2Cl2/c5-1-4-2-6-3-7-4;4*2-1-3/h2-3H,1H2;4*1H2
• InChIKey: KWVBHSFOAIXEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1,3-oxazole; tetrakis(dichloromethane)
• IUPAC Traditional name: 5-(chloromethyl)-1,3-oxazole; tetrakis(methylene chloride)
• Synonyms: 5-(Chloromethyl)oxazole compound with dichloromethane (1:4)

Database IDs

• PubChem SID: 180680126
• PubChem CID: 72183113

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4223786
• LogD (pH = 7.4): 0.4223804
• Log P: 0.42238042
• Molar Refractivity: 26.5118 cm^3
• Polarizability: 10.077682 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%