2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carbonitrile

• ChemBase ID: 151299
• Molecular Formular: C15H10N2
• Molecular Mass: 218.2533
• Monoisotopic Mass: 218.08439833
• SMILES: c1ccc2c(c1)C=Cc1ccccc1N2C#N
• Canonical SMILES: N#CN1c2ccccc2C=Cc2c1cccc2
• InChI: InChI=1S/C15H10N2/c16-11-17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-10H
• InChIKey: KMJHZCLHURUEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carbonitrile
• IUPAC Traditional name: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carbonitrile
• Synonyms: Dibenz[b,f]azepine-5-carbonitrile; 5-氰基-5H-二苯并[b,f]氮杂卓

Database IDs

• CAS Number: 42787-75-7
• EC Number: 255-944-8
• MDL Number: MFCD03094039
• PubChem SID: 24879047; 162245455
• PubChem CID: 612759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9839594
• LogD (pH = 7.4): 3.9839594
• Log P: 3.9839594
• Molar Refractivity: 69.7966 cm^3
• Polarizability: 25.624311 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H10N2

DETAILS

Sigma Aldrich - 548636

Packaging
25 g in glass bottle