MedKoo Cat#: 591917 | Name: p-Tolunitrile
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Description:

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

p-Tolunitrile is a biochemical.

Chemical Structure

p-Tolunitrile
p-Tolunitrile
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
25g USD 230.00
100g USD 360.00
500g USD 570.00
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Related CAS #
No Data
Synonym
p-Tolunitrile; NSC 70985; NSC-70985; NSC70985
IUPAC/Chemical Name
p-Tolunitrile
InChi Key
VCZNNAKNUVJVGX-UHFFFAOYSA-N
InChi Code
InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
SMILES Code
CC1=CC=C(C#N)C=C1
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
More Info

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
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.