2-Amino-4-bromo-5-chlorobenzoic acid - ≥98% , CAS No.150812-32-1

CAS: 150812-32-1 Cat. No.: A181654 Molecular Weight: 250.48 EC Number: 424-700-4

GRADE & PURITY ≥98%

Synonyms

DS-12280 | 2-Amino-4-bromo-5-chlorobenzoicacid | W-201343 | SCHEMBL7023673 | 2-Amino-4-bromo-5-chloro-benzoic acid;2-Amino-4-bromo-5-chlorobenzoic acid | AMY6351 | FT-0649248 | AC-32103 | 7QBQ8GHL3R | DTXSID80571268 | EN300-253872 | AKOS015854726 | 4-Brom

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DS-12280 | 2-Amino-4-bromo-5-chlorobenzoicacid | W-201343 | SCHEMBL7023673 | 2-Amino-4-bromo-5-chloro-benzoic acid;2-Amino-4-bromo-5-chlorobenzoic acid | AMY6351 | FT-0649248 | AC-32103 | 7QBQ8GHL3R | DTXSID80571268 | EN300-253872 | AKOS015854726 | 4-Brom

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, 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

• Canonical Smiles: C1=C(C(=CC(=C1Cl)Br)N)C(=O)O
• IUPAC Name: 2-amino-4-bromo-5-chlorobenzoic acid
• InChIKey: QLUCPCIKLHKGRW-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrClNO2/c8-4-2-6(10)3(7(11)12)1-5(4)9/h1-2H,10H2,(H,11,12)
• Isomeric SMILES: C1=C(C(=CC(=C1Cl)Br)N)C(=O)O
• Molecular Weight: 250.48
• Reaxy-Rn: 2721005
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2721005&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: 3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Chlorobenzenes Bromobenzenes Aryl bromides Aryl chlorides Vinylogous amides Amino acids Carboxylic acids Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Vinylogous amide - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Organochloride - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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

• Sensitivity: light & Moisture sensitive
• Melt Point(°C): 248-252℃
• Molecular Weight: 250.480 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 248.919 Da
• Monoisotopic Mass: 248.919 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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