2-Chloro-4-morpholinobenzoic acid - ≥95% , CAS No.175153-55-6

CAS: 175153-55-6 Cat. No.: C1072639 Molecular Weight: 241.68 PubChem CID: 2763555

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC(=C(C=C2)C(=O)O)Cl
• IUPAC Name: 2-chloro-4-morpholin-4-ylbenzoic acid
• InChIKey: AJCOZBPUPGTLME-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClNO3/c12-10-7-8(1-2-9(10)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
• Isomeric SMILES: C1COCCN1C2=CC(=C(C=C2)C(=O)O)Cl
• PubChem CID: 2763555
• Molecular Weight: 241.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: 2-halobenzoic acids Aminobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Organopnictogen compounds Hydrocarbon derivatives Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzoic acid - Aminobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Tertiary aliphatic/aromatic amine - 1-carboxy-2-haloaromatic compound - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Halobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl chloride - Benzenoid - Aryl halide - Vinylogous halide - Amino acid or derivatives - Amino acid - Tertiary amine - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organochloride - Organic nitrogen compound - Organic oxygen compound - Amine - Organopnictogen compound - Organohalogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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

• Melt Point(°C): 188.5-192°
• Molecular Weight: 241.670 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 241.051 Da
• Monoisotopic Mass: 241.051 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 256.000
• 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