1,3-benzoxazole-5-carbonitrile

• ChemBase ID: 268841
• Molecular Formular: C8H4N2O
• Molecular Mass: 144.13016
• Monoisotopic Mass: 144.03236276
• SMILES: n1c2c(oc1)ccc(C#N)c2
• Canonical SMILES: N#Cc1ccc2c(c1)nco2
• InChI: InChI=1S/C8H4N2O/c9-4-6-1-2-8-7(3-6)10-5-11-8/h1-3,5H
• InChIKey: XQDAKZJVIKDSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazole-5-carbonitrile
• IUPAC Traditional name: 1,3-benzoxazole-5-carbonitrile
• Synonyms: 1,3-benzoxazole-5-carbonitrile; Benzo[d]oxazole-5-carbonitrile

Database IDs

• CAS Number: 132227-01-1
• MDL Number: MFCD16817443; MFCD05664402
• PubChem SID: 164324751
• PubChem CID: 20380686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1759611
• LogD (pH = 7.4): 1.1759616
• Log P: 1.1759616
• Molar Refractivity: 38.4447 cm^3
• Polarizability: 15.656641 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%; 95+%