naphthalene-1,4-dicarbonitrile

• ChemBase ID: 302683
• Molecular Formular: C12H6N2
• Molecular Mass: 178.18944
• Monoisotopic Mass: 178.0530982
• SMILES: c1ccc2c(ccc(c2c1)C#N)C#N
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)C#N
• InChI: InChI=1S/C12H6N2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H
• InChIKey: BENSWQOUPJQWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,4-dicarbonitrile
• IUPAC Traditional name: naphthalene-1,4-dicarbonitrile
• Synonyms: 1,4-Dicyanonaphthalene; Naphthalene-1,4-dicarbonitrile; 1,4-Naphthalenedicarbonitrile; 萘-1,4-二腈

Database IDs

• CAS Number: 3029-30-9
• EC Number: 221-197-1
• MDL Number: MFCD03093626
• Beilstein Number: 1870226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6749148
• LogD (pH = 7.4): 2.6749148
• Log P: 2.6749148
• Molar Refractivity: 53.9514 cm^3
• Polarizability: 21.576925 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-212°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 97%; 98+%