anthracene-9,10-dicarbonitrile

• ChemBase ID: 146235
• Molecular Formular: C16H8N2
• Molecular Mass: 228.24812
• Monoisotopic Mass: 228.06874827
• SMILES: c1ccc2c(c1)c(c1ccccc1c2C#N)C#N
• Canonical SMILES: N#Cc1c2ccccc2c(c2c1cccc2)C#N
• InChI: InChI=1S/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H
• InChIKey: BIOPPFDHKHWJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracene-9,10-dicarbonitrile
• IUPAC Traditional name: 9,10-dicyanoanthracene
• Synonyms: 9,10-Dicyanoanthracene; 9,10-Anthracenedicarbonitrile; 9,10-二氰基蒽; 蒽-9,10-二腈

Database IDs

• CAS Number: 1217-45-4
• MDL Number: MFCD00041733
• Beilstein Number: 1646384
• PubChem SID: 162240434; 24869608
• PubChem CID: 71035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6643918
• LogD (pH = 7.4): 3.6643918
• Log P: 3.6643918
• Molar Refractivity: 70.4016 cm^3
• Polarizability: 29.227026 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 340 °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): C16H8N2

DETAILS

Sigma Aldrich - 459852

Packaging
1 g in glass bottle