3-Methoxybenzonitrile - ≥98% , CAS No.1527-89-5

CAS: 1527-89-5 Cat. No.: M107611 Formula: C₈H₇NO Molecular Weight: 133.15 Beilstein Registry Number: 10(2)82 EC Number: 216-201-3

GRADE & PURITY ≥98%

Synonyms

EINECS 216-201-3 | A21196 | 3-METHOXYBENZONITRILE | M1291 | FT-0615990 | MFCD00001801 | m-Cyanoanisole | 3-anisonitrile | 3-methoxy benzonitrile | M-Methoxybenzonitrile;Benzonitrile, 3-methoxy-;Benzonitrile, m-methoxy- | UY5E89BBS6 | Benzonitrile, m-metho

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

3-Methoxybenzonitrile undergoes dealkylation on treatment with SiCl4/LiI and BF3.

application：

3-Methoxybenzonitrile has been used in the synthesis of new organic pigments which were evaluated as the active medium of the solid-state dye laser.

Specifications

Synonyms

EINECS 216-201-3 | A21196 | 3-METHOXYBENZONITRILE | M1291 | FT-0615990 | MFCD00001801 | m-Cyanoanisole | 3-anisonitrile | 3-methoxy benzonitrile | M-Methoxybenzonitrile;Benzonitrile, 3-methoxy-;Benzonitrile, m-methoxy- | UY5E89BBS6 | Benzonitrile, m-metho

Specifications & Purity

≥98%

Storage

Protected from light,Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184792
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184792
• Canonical Smiles: COC1=CC=CC(=C1)C#N
• IUPAC Name: 3-methoxybenzonitrile
• InChIKey: KLXSUMLEPNAZFK-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3
• Isomeric SMILES: COC1=CC=CC(=C1)C#N
• WGK Germany: 3
• Molecular Weight: 133.15
• Beilstein: 10(2)82
• Reaxy-Rn: 1932666
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1932666&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Phenol ether - Alkyl aryl ether - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Slightly soluble in water; Very soluble in Ethanol,Ether
• Sensitivity: Light sensitive.
• Refractive Index: 1.54
• Flash Point(°F): 221 °F
• Flash Point(°C): 105 °C
• Boil Point(°C): 140°C/34mmHg
• Melt Point(°C): 283°C
• Molecular Weight: 133.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 133.053 Da
• Monoisotopic Mass: 133.053 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 147.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1