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3-Methoxybenzonitrile-cyano-13C, also known as 3-methoxybenzonitrile-13C, is a chemical compound that incorporates a 13C isotope. It has the chemical formula C8H6NO and is characterized by the presence of a methoxy group and a nitrile group attached to a benzene ring. This labeled compound is primarily utilized in scientific research for its unique properties in nuclear magnetic resonance (NMR) and mass spectrometry (MS) studies.

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  • 159528-75-3 Structure
  • Basic information

    1. Product Name: 3-Methoxybenzonitrile-cyano-13C
    2. Synonyms: 3-Methoxybenzonitrile-cyano-13C
    3. CAS NO:159528-75-3
    4. Molecular Formula: C8H7NO
    5. Molecular Weight: 134.15628
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 159528-75-3.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: N/A
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: N/A
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. CAS DataBase Reference: 3-Methoxybenzonitrile-cyano-13C(CAS DataBase Reference)
    10. NIST Chemistry Reference: 3-Methoxybenzonitrile-cyano-13C(159528-75-3)
    11. EPA Substance Registry System: 3-Methoxybenzonitrile-cyano-13C(159528-75-3)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 159528-75-3(Hazardous Substances Data)

159528-75-3 Usage

Uses

Used in Scientific Research:
3-Methoxybenzonitrile-cyano-13C is used as a reference standard in NMR and MS studies for the accurate determination of chemical shifts and quantification of the compound in mixtures. Its 13C isotope labeling provides a distinct advantage in these analytical techniques, allowing for precise measurements and analysis.
Used in Nuclear Magnetic Resonance (NMR) Studies:
In NMR studies, 3-Methoxybenzonitrile-cyano-13C is used as an internal standard to calibrate the chemical shift scale. The presence of the 13C isotope in the compound enables researchers to accurately determine the chemical shifts of other compounds in the mixture, facilitating the identification and characterization of unknown substances.
Used in Mass Spectrometry (MS) Studies:
3-Methoxybenzonitrile-cyano-13C is employed as a reference standard in mass spectrometry to ensure the accurate measurement of mass-to-charge ratios. The 13C isotope labeling allows for the precise quantification of the compound in complex mixtures, aiding in the analysis of various chemical and biological samples.
It is crucial to handle 3-Methoxybenzonitrile-cyano-13C with care and adhere to proper safety guidelines when working with it in a laboratory setting to ensure the safety of researchers and the integrity of the experiments.

Check Digit Verification of cas no

The CAS Registry Mumber 159528-75-3 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,5,9,5,2 and 8 respectively; the second part has 2 digits, 7 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 159528-75:
(8*1)+(7*5)+(6*9)+(5*5)+(4*2)+(3*8)+(2*7)+(1*5)=173
173 % 10 = 3
So 159528-75-3 is a valid CAS Registry Number.

159528-75-3SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 15, 2017

Revision Date: Aug 15, 2017

1.Identification

1.1 GHS Product identifier

Product name (3-Methoxyphenyl)acetonitrile

1.2 Other means of identification

Product number -
Other names 3-Methoxy-1,2-benzisothiazol

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:159528-75-3 SDS

159528-75-3Relevant articles and documents

The synthesis of multiply 13C-labelled plant and mammalian lignans as internal standards for LC-MS and GC-MS analysis

Fryatt, Tara,Botting, Nigel P.

, p. 951 - 969 (2007/10/03)

The syntheses of multiply 13C-labelled derivatives of the two mammalian lignans, enterolactone and enterodiol, and two of their plant lignan precursors, secoisolariciresinol and matairesinol, are described. Three 13C atoms were incorporated into each lignan using potassium [ 13C]cyanide as the source for all of the 13C atoms. The compounds were prepared for use as internal standards in the LC-MS and GC-MS analysis of lignans. Copyright

SYNTHESIS OF 13C-LABELLED ESTROGEN ANALOGUES

-

Page 21, (2010/02/08)

There is provided a method of producing novel 13C-labelled estrogen analogues. The method preferably proceeds via an intermediate A or B or which is a mixture of (A) or (B): wherein a13C atom is located at one or more of positions 1, 2, 3 or 4 and wherein R is an optionally substituted alkane, alkene, alkyne or aryl group. Preferably R is -CH2Ph. An alternative preferred intermediate compound is 13C-resorcinol.

A convenient method for cyanation of aromatic iodo compounds

Carr,Cable,Wells,Sutherland

, p. 887 - 897 (2007/10/02)

A variety of [13C]-labelled aromatic nitriles have been prepared in good yield from iodoaromatic substrates. Cyanation was achieved by reaction of aryl iodides with a mixture of potassium [13C]cyanide and copper (I)iodide in an aprot

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