5-methylbenzene-1,3-dicarbonitrile

• ChemBase ID: 92464
• Molecular Formular: C9H6N2
• Molecular Mass: 142.15734
• Monoisotopic Mass: 142.0530982
• SMILES: N#Cc1cc(cc(c1)C)C#N
• Canonical SMILES: N#Cc1cc(C)cc(c1)C#N
• InChI: InChI=1S/C9H6N2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4H,1H3
• InChIKey: LYSGVAGOLJKEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylbenzene-1,3-dicarbonitrile
• IUPAC Traditional name: 5-methylbenzene-1,3-dicarbonitrile
• Synonyms: 5-Methylisophthalonitrile; 3,5-Dicyanotoluene; 5-Methylbenzene-1,3-dicarbonitrile; 5-Methylisophthalonitrile 98%; 5-甲基间苯二甲腈

Database IDs

• CAS Number: 39718-07-5
• MDL Number: MFCD00052016
• Beilstein Number: 1940447
• PubChem SID: 162079162
• PubChem CID: 2736100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1988597
• LogD (pH = 7.4): 2.1988597
• Log P: 2.1988597
• Molar Refractivity: 42.5424 cm^3
• Polarizability: 15.753619 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166°C; 162-166°C

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%