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p-tolunitrile

ChemSpider ID: 21106167
Molecular Formula: C₈H₇N
Average mass: 117.148003 Da
Monoisotopic mass: 117.057999 Da
Systematic name

4-Methylbenzonitrile
SMILES and InChIs

SMILES:

Cc1ccc(cc1)C#N Copied

Std. InChI:

InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3 Copied

Std. InChIKey:

VCZNNAKNUVJVGX-UHFFFAOYSA-N Copied
Cite this record
CSID:21106167, http://www.chemspider.com/Chemical-Structure.21106167.html (accessed 12:53, Jun 20, 2013) Copied

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

26-29 °C Alfa Aesar B23029

29 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TO/p-tolunitrile.html

26-28 °C SynQuest [3737-1-Y0]

26-28 °C Merck Millipore 808274

Experimental Boiling Point:

217 °C Alfa Aesar B23029

218 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TO/p-tolunitrile.html

Experimental LogP:

2.115 Vitas-M STL169108

Experimental Flash Point:

27 °C Tokyo Chemical Industry Ltd T0307

85 °C Alfa Aesar B23029

92 °C Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TO/p-tolunitrile.html

Miscellaneous

Appearance:

beige solid Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TO/p-tolunitrile.html

Stability:

Stable. Incompatible with strong oxidizing agents, strong bases. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TO/p-tolunitrile.html

Toxicity:

IPR-MUS LD50 512 mg kg-1, ORL-RAT LD50 1700 mg kg-1, SCU-RAT LD50 1080 mg kg-1 Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TO/p-tolunitrile.html

Safety:

0 Alfa Aesar H54954

Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data http://msds.chem.ox.ac.uk/TO/p-tolunitrile.html

WARNING: Irritates skin and eyes Alfa Aesar B23029

WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B23029

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.115	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.12	ACD/LogD (pH 7.4):	2.12
ACD/BCF (pH 5.5):	23.85	ACD/BCF (pH 7.4):	23.85
ACD/KOC (pH 5.5):	336.96	ACD/KOC (pH 7.4):	336.96
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	23.79 Å²
Index of Refraction:	1.531	Molar Refractivity:	35.943 cm³
Molar Volume:	116.115 cm³	Polarizability:	14.249 10^-24cm³
Surface Tension:	39.609001159668 dyne/cm	Density:	1.009 g/cm³
Flash Point:	85.636 °C	Enthalpy of Vaporization:	45.478 kJ/mol
Boiling Point:	218.389 °C at 760 mmHg	Vapour Pressure:	0.126000002026558 mmHg at 25°C

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p-tolunitrile

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p-tolunitrile

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