3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile

• ChemBase ID: 75970
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: N1c2ccccc2OC(C1)C#N
• Canonical SMILES: N#CC1CNc2c(O1)cccc2
• InChI: InChI=1S/C9H8N2O/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,11H,6H2
• InChIKey: YSTANLOUKDVPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile
• Synonyms: 3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile; 3,4-Dihydro-2H-1,4-benzoxazine-2-carbonitrile 97%

Database IDs

• CAS Number: 86267-86-9
• MDL Number: MFCD06200862
• PubChem SID: 162040888
• PubChem CID: 2795504

CALCULATED PROPERTIES

• Acid pKa: 17.7785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85743725
• LogD (pH = 7.4): 0.8646238
• Log P: 0.8647162
• Molar Refractivity: 45.5552 cm^3
• Polarizability: 16.784927 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%