4-methylbenzene-1,2-dicarbonitrile

• ChemBase ID: 146283
• Molecular Formular: C9H6N2
• Molecular Mass: 142.15734
• Monoisotopic Mass: 142.0530982
• SMILES: Cc1ccc(c(c1)C#N)C#N
• Canonical SMILES: N#Cc1cc(C)ccc1C#N
• InChI: InChI=1S/C9H6N2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4H,1H3
• InChIKey: MDXGRFMFORMPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-methylbenzene-1,2-dicarbonitrile
• Synonyms: 4-Methylphthalonitrile; 4-Methylphthalonitrile; 4-甲基邻苯二甲腈

Database IDs

• CAS Number: 63089-50-9
• MDL Number: MFCD02093739
• PubChem SID: 162240481; 24874227
• PubChem CID: 2733971

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: 15.756028 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Linear Formula: CH3C6H3-1,2-(CN)2

DETAILS

Sigma Aldrich - 521795

Packaging
10 g in glass bottle