2,4,6-trimethylbenzonitrile

• ChemBase ID: 86936
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: N#Cc1c(cc(cc1C)C)C
• Canonical SMILES: N#Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H11N/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,1-3H3
• InChIKey: SNIZBGQMWRHNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylbenzonitrile
• IUPAC Traditional name: 2,4,6-trimethylbenzonitrile
• Synonyms: 2-Cyano-1,3,5-trimethylbenzene; 2,4,6-Trimethylbenzonitrile; Cyanomesitylene; Mesitonitrile; 2,4,6-Trimethylbenzonitrile; 2,4,6-三甲基苯甲腈

Database IDs

• CAS Number: 2571-52-0
• MDL Number: MFCD00016378
• Beilstein Number: 2044618
• PubChem SID: 162074052
• PubChem CID: 137649

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3696063
• LogD (pH = 7.4): 3.3696063
• Log P: 3.3696063
• Molar Refractivity: 46.9032 cm^3
• Polarizability: 17.477802 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-55°C; 52-53°C
• Boiling Point: 78-79°C/2mm; 79-80°C/2mm

Safety Information

• Storage Warning: Toxic/Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%