Methyl 4-chloro-3-(cyanomethyl)benzoate - ≥98% , CAS No.872091-83-3

CAS: 872091-83-3 Cat. No.: M195460 Molecular Weight: 209.63 EC Number: 804-938-9

GRADE & PURITY ≥98%

Synonyms

FT-0725707 | methyl4-chloro-3-(cyanomethyl)benzoate | 4-chloro-3-(cyanomethyl)benzoic acid methyl ester | CK2216 | SCHEMBL2192295 | MFCD09263465 | methyl 4-chloro-3-(cyanomethyl)benzoate | 4-chloro-3-cyanomethylbenzoic acid methyl ester | BBL011054 | DTXS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0725707 | methyl4-chloro-3-(cyanomethyl)benzoate | 4-chloro-3-(cyanomethyl)benzoic acid methyl ester | CK2216 | SCHEMBL2192295 | MFCD09263465 | methyl 4-chloro-3-(cyanomethyl)benzoate | 4-chloro-3-cyanomethylbenzoic acid methyl ester | BBL011054 | DTXS

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)Cl)CC#N
• IUPAC Name: methyl 4-chloro-3-(cyanomethyl)benzoate
• InChIKey: BCVKNCFKAFOXOI-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClNO2/c1-14-10(13)8-2-3-9(11)7(6-8)4-5-12/h2-3,6H,4H2,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)Cl)CC#N
• Molecular Weight: 209.63
• Reaxy-Rn: 12475028
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12475028&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: 4-halobenzoic acids and derivatives Benzyl cyanides Benzoyl derivatives Chlorobenzenes Aryl chlorides Methyl esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzyl-cyanide - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - 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: 209.630 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 209.024 Da
• Monoisotopic Mass: 209.024 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