Methyl 5-Amino-2-chlorobenzoate - ≥98% , CAS No.42122-75-8

CAS: 42122-75-8 Cat. No.: M158661 Molecular Weight: 185.61 EC Number: 834-831-2

GRADE & PURITY ≥98%

Synonyms

AKOS000113005 | FT-0687117 | Methyl-5-amino-2-chlorobenzoate | Methyl5-Amino-2-chlorobenzoate | Methyl 2-chloro-5-aminobenzoate | Methyl 2-chloro-5-(amino)benzoate | M2812 | 5-Am ino-2-chloro-benzoic acid methyl ester | SCHEMBL57389 | BCP24532 | EN300-295

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS000113005 | FT-0687117 | Methyl-5-amino-2-chlorobenzoate | Methyl5-Amino-2-chlorobenzoate | Methyl 2-chloro-5-aminobenzoate | Methyl 2-chloro-5-(amino)benzoate | M2812 | 5-Am ino-2-chloro-benzoic acid methyl ester | SCHEMBL57389 | BCP24532 | EN300-295

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 488195151
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195151
• Canonical Smiles: COC(=O)C1=C(C=CC(=C1)N)Cl
• IUPAC Name: methyl 5-amino-2-chlorobenzoate
• InChIKey: LBNPBOFVHYOPIB-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3
• Isomeric SMILES: COC(=O)C1=C(C=CC(=C1)N)Cl
• Molecular Weight: 185.61
• Reaxy-Rn: 3242990
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3242990&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: Aminobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Chlorobenzenes Aryl chlorides Vinylogous halides Methyl esters Amino acids and derivatives Primary amines Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organochloride - Organohalogen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen 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

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive
• Flash Point(°C): 147 °C
• Boil Point(°C): 160 °C/2 mmHg
• Melt Point(°C): 28 °C
• Molecular Weight: 185.610 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 185.024 Da
• Monoisotopic Mass: 185.024 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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