pyridine-3,4-dicarbonitrile

• ChemBase ID: 81951
• Molecular Formular: C7H3N3
• Molecular Mass: 129.11882
• Monoisotopic Mass: 129.03269711
• SMILES: N#Cc1c(ccnc1)C#N
• Canonical SMILES: N#Cc1cnccc1C#N
• InChI: InChI=1S/C7H3N3/c8-3-6-1-2-10-5-7(6)4-9/h1-2,5H
• InChIKey: ALJUMASAQKRVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3,4-dicarbonitrile
• IUPAC Traditional name: 3,4-pyridinedicarbonitrile
• Synonyms: pyridine-3,4-dicarbonitrile; Cinchomeronitrile; 3,4-Dicyanopyridine; Pyridine-3,4-dicarbonitrile; Cinchomeronic dinitrile; 3,4-Pyridinedicarbonitrile; 吡啶-3,4-二腈

Database IDs

• CAS Number: 1633-44-9
• EC Number: 216-645-8
• MDL Number: MFCD00010744
• Beilstein Number: 472545
• PubChem SID: 162069070; 24858783
• PubChem CID: 74211

CALCULATED PROPERTIES

• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46776575
• LogD (pH = 7.4): 0.46776578
• Log P: 0.46776578
• Molar Refractivity: 35.3443 cm^3
• Polarizability: 13.098327 Å^3

PROPERTIES

Physical Property

• Melting Point: 78-82°C; 79-81 °C(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 98+%
• Empirical Formula (Hill Notation): C7H3N3

DETAILS

Sigma Aldrich - 310239

Packaging
1 g in glass bottle