pentamethylbenzonitrile

• ChemBase ID: 295335
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: Cc1c(c(c(c(c1C)C)C#N)C)C
• Canonical SMILES: N#Cc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C12H15N/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h1-5H3
• InChIKey: NCDPYDGGUAKABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentamethylbenzonitrile
• IUPAC Traditional name: pentamethylbenzonitrile
• Synonyms: Pentamethylbenzonitrile; 五甲基苯甲腈

Database IDs

• CAS Number: 5144-10-5
• MDL Number: MFCD00015450
• PubChem SID: 180680866
• PubChem CID: 78824

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.396449
• LogD (pH = 7.4): 4.396449
• Log P: 4.396449
• Molar Refractivity: 56.9856 cm^3
• Polarizability: 21.009085 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• 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%