2-methylbenzene-1,4-dicarbonitrile

• ChemBase ID: 153022
• Molecular Formular: C9H6N2
• Molecular Mass: 142.15734
• Monoisotopic Mass: 142.0530982
• SMILES: Cc1cc(ccc1C#N)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)C)C#N
• InChI: InChI=1S/C9H6N2/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4H,1H3
• InChIKey: UJXAVMZSVIODSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1,4-dicarbonitrile
• IUPAC Traditional name: 2-methylbenzene-1,4-dicarbonitrile
• Synonyms: 2-Methylterephthalonitrile; Methylterephthalonitrile; 甲基对苯二甲腈

Database IDs

• CAS Number: 55984-93-5
• MDL Number: MFCD00119249
• PubChem SID: 162247162; 24880978
• PubChem CID: 10419286

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: 15.754358 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95+%; 98%
• Linear Formula: H3CC6H3(CN)2

DETAILS

Sigma Aldrich - 579246

Packaging
5 g in glass bottle