Methyl 2-(bromomethyl)-4-cyanobenzoate - ≥95% , CAS No.165111-46-6

CAS: 165111-46-6 Cat. No.: M587563 Molecular Weight: 254.08 EC Number: 191-227-5

GRADE & PURITY ≥95%

Synonyms

A882414 | MFCD09864855 | AS-46044 | CL8532 | Methyl 2-(bromomethyl)-4-cyanobenzoate | Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester | Methyl2-(bromomethyl)-4-cyanobenzoate | Methyl 2-bromomethyl-4-cyanobenzoate | AKOS015967577 | DTXSID50633347 | SY

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

A882414 | MFCD09864855 | AS-46044 | CL8532 | Methyl 2-(bromomethyl)-4-cyanobenzoate | Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester | Methyl2-(bromomethyl)-4-cyanobenzoate | Methyl 2-bromomethyl-4-cyanobenzoate | AKOS015967577 | DTXSID50633347 | SY

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=C(C=C1)C#N)CBr
• IUPAC Name: methyl 2-(bromomethyl)-4-cyanobenzoate
• InChIKey: QMLVCVLSZNSKJM-UHFFFAOYSA-N
• INCHI: 1S/C10H8BrNO2/c1-14-10(13)9-3-2-7(6-12)4-8(9)5-11/h2-4H,5H2,1H3
• Isomeric SMILES: COC(=O)C1=C(C=C(C=C1)C#N)CBr
• Molecular Weight: 254.08
• Reaxy-Rn: 11747717
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11747717&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzyl bromides Benzoyl derivatives Benzonitriles Methyl esters Nitriles Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzonitrile - Benzoyl - Benzyl bromide - Benzyl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic oxygen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Cyanide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Molecular Weight: 254.080 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 252.974 Da
• Monoisotopic Mass: 252.974 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 258.000
• 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