2,3-dihydro-1,4-benzodioxine-2-carbonitrile

• ChemBase ID: 54067
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1ccc2c(c1)OC(CO2)C#N
• Canonical SMILES: N#CC1COc2c(O1)cccc2
• InChI: InChI=1S/C9H7NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,6H2
• InChIKey: DNLJHDDOVWQQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-2-carbonitrile
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-2-carbonitrile
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-2-carbonitrile; 2-Cyano-1,4-benzodioxan; 1,4-Benzodioxan-2-carbonitrile 95%; 2,3-Dihydro-1,4-benzodioxin-2-carbonitrile; 2-Cyano-1,4-benzodioxan.; 1,4-Benzodioxan-2-carbonitrile

Database IDs

• CAS Number: 1008-92-0
• MDL Number: MFCD00068066
• PubChem SID: 162058830
• PubChem CID: 2735839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2342668
• LogD (pH = 7.4): 1.2342668
• Log P: 1.2342668
• Molar Refractivity: 41.8246 cm^3
• Polarizability: 16.331953 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 55-58°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%