WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 591917

CAS#: 104-85-8

Description: p-Tolunitrile is a biochemical.

Chemical Structure

CAS# 104-85-8

Theoretical Analysis

MedKoo Cat#: 591917
Name: p-Tolunitrile
CAS#: 104-85-8
Chemical Formula: C8H7N
Exact Mass: 117.0578
Molecular Weight: 117.15
Elemental Analysis: C, 82.02; H, 6.02; N, 11.96

Price and Availability

Size Price Availability Quantity
25.0g USD 230.0 2 Weeks
100.0g USD 360.0 2 Weeks
500.0g USD 570.0 2 Weeks
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Synonym: p-Tolunitrile; NSC 70985; NSC-70985; NSC70985

IUPAC/Chemical Name: p-Tolunitrile


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


Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.03.00

Preparing Stock Solutions

The following data is based on the product molecular weight 117.15 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL

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1: Choi JH, Cho M. Vibrational solvatochromism and electrochromism of infrared probe molecules containing C≡O, C≡N, C=O, or C-F vibrational chromophore. J Chem Phys. 2011 Apr 21;134(15):154513. doi: 10.1063/1.3580776. PubMed PMID: 21513401.

2: Sharma NN, Sharma M, Bhalla TC. An improved nitrilase-mediated bioprocess for synthesis of nicotinic acid from 3-cyanopyridine with hyperinduced Nocardia globerula NHB-2. J Ind Microbiol Biotechnol. 2011 Sep;38(9):1235-43. doi: 10.1007/s10295-010-0902-7. Epub 2010 Nov 21. PubMed PMID: 21104103.

3: Sydora OL, Kuiper DS, Wolczanski PT, Lobkovsky EB, Dinescu A, Cundari TR. The butterfly dimer [(tBu3SiO)Cr]2(mu-OSitBu3)2 and its oxidative cleavage to (tBu3SiO)2Cr(=N-N=CPh2)2 and (tBu3SiO)2Cr=N(2,6-Ph2-C6H3). Inorg Chem. 2006 Mar 6;45(5):2008-21. PubMed PMID: 16499361.

4: Boñaga LV, Zhang HC, Moretto AF, Ye H, Gauthier DA, Li J, Leo GC, Maryanoff BE. Synthesis of macrocycles via cobalt-mediated [2 + 2 + 2] cycloadditions. J Am Chem Soc. 2005 Mar 16;127(10):3473-85. PubMed PMID: 15755167.

5: Ohkubo K, Suga K, Morikawa K, Fukuzumi S. Selective oxygenation of ring-substituted toluenes with electron-donating and -withdrawing substituents by molecular oxygen via photoinduced electron transfer. J Am Chem Soc. 2003 Oct 22;125(42):12850-9. PubMed PMID: 14558834.

6: Bandyopadhyay AK, Nagasawa T, Asano Y, Fujishiro K, Tani Y, Yamada H. Purification and Characterization of Benzonitrilases from Arthrobacter sp. Strain J-1. Appl Environ Microbiol. 1986 Feb;51(2):302-6. PubMed PMID: 16346987; PubMed Central PMCID: PMC238863.