2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]acetonitrile

• ChemBase ID: 101560
• Molecular Formular: C12H8Cl2N2O
• Molecular Mass: 267.11072
• Monoisotopic Mass: 266.00136825
• SMILES: c1(noc(c1CC#N)C)c1c(Cl)cccc1Cl
• Canonical SMILES: N#CCc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C12H8Cl2N2O/c1-7-8(5-6-15)12(16-17-7)11-9(13)3-2-4-10(11)14/h2-4H,5H2,1H3
• InChIKey: QMKBXPYSQHGSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]acetonitrile
• IUPAC Traditional name: 2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]acetonitrile
• Synonyms: 2-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]acetonitrile

Database IDs

• CAS Number: 519056-44-1
• MDL Number: MFCD01566132
• PubChem SID: 162088600
• PubChem CID: 540848

CALCULATED PROPERTIES

• Acid pKa: 9.329366
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.474149
• LogD (pH = 7.4): 3.469139
• Log P: 3.4742148
• Molar Refractivity: 67.3104 cm^3
• Polarizability: 26.335207 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%