naphthalene-2,3-dicarbonitrile

• ChemBase ID: 158695
• Molecular Formular: C12H6N2
• Molecular Mass: 178.18944
• Monoisotopic Mass: 178.0530982
• SMILES: c1ccc2cc(c(cc2c1)C#N)C#N
• Canonical SMILES: N#Cc1cc2ccccc2cc1C#N
• InChI: InChI=1S/C12H6N2/c13-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14/h1-6H
• InChIKey: KNBYJRSSFXTESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2,3-dicarbonitrile
• IUPAC Traditional name: naphthalene-2,3-dicarbonitrile
• Synonyms: 2,3-Naphthalenedicarbonitrile; 2,3-dicyanoNaphthalene; 2,3-二氰基萘

Database IDs

• CAS Number: 22856-30-0
• MDL Number: MFCD00059063
• Beilstein Number: 2574929
• PubChem SID: 24863844; 162252831
• PubChem CID: 601270

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: 21.572178 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-255 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C10H6(CN)2

DETAILS

Sigma Aldrich - 381888

Packaging
1, 5 g in glass bottle
Application
Precursor to a new molecular semiconductor.1