2,6-dimethylbenzonitrile

• ChemBase ID: 8448
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: N#Cc1c(C)cccc1C
• Canonical SMILES: N#Cc1c(C)cccc1C
• InChI: InChI=1S/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3
• InChIKey: QSACPWSIIRFHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylbenzonitrile
• IUPAC Traditional name: 2,6-dimethylbenzonitrile
• Synonyms: 2,6-Dimethylbenzonitrile; 2,6-DIMETHYLBENZ0NITRILE; 2-Cyano-m-xylene; 2,6-Dimethylbenzonitrile; 2,6-二甲基苯甲腈

Database IDs

• CAS Number: 6575-13-9
• EC Number: 229-503-5
• MDL Number: MFCD00037166
• Beilstein Number: 1932523
• PubChem SID: 160971755
• PubChem CID: 81057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8561847
• LogD (pH = 7.4): 2.8561847
• Log P: 2.8561847
• Molar Refractivity: 41.862 cm^3
• Polarizability: 15.711909 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C; 88-92°C; 88-92°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT-HARMFUL
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05206051

MP Biomedicals Rare Chemical collection