4-Amino-3,5-dimethylbenzoic acid - ≥98% , CAS No.4919-40-8

CAS: 4919-40-8 Cat. No.: A193562 Molecular Weight: 165.19 EC Number: 962-754-5

GRADE & PURITY ≥98%

Synonyms

AKOS006345271 | FT-0728050 | Benzoic acid, 4-amino-3,5-dimethyl- | NSC 38033 | MFCD00047840 | NZEOOPXCKUWJDQ-UHFFFAOYSA-N | 4-Amino-3,5-dimethylbenzoicacid | EN300-246020 | SCHEMBL901041 | 4-amino-3,5-dimethylbenzoic acid | 4-AMINO-3,5-DIMETHYL-BENZOIC AC

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AKOS006345271 | FT-0728050 | Benzoic acid, 4-amino-3, 5-dimethyl- | NSC 38033 | MFCD00047840 | NZEOOPXCKUWJDQ-UHFFFAOYSA-N | 4-Amino-3, 5-dimethylbenzoicacid | EN300-246020 | SCHEMBL901041 | 4-amino-3, 5-dimethylbenzoic acid | 4-AMINO-3, 5-DIMETHYL-BENZOIC AC

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1N)C)C(=O)O
• IUPAC Name: 4-amino-3,5-dimethylbenzoic acid
• InChIKey: NZEOOPXCKUWJDQ-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,10H2,1-2H3,(H,11,12)
• Isomeric SMILES: CC1=CC(=CC(=C1N)C)C(=O)O
• Molecular Weight: 165.19
• Reaxy-Rn: 2804112
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2804112&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: Benzoic acids m-Xylenes Benzoyl derivatives Aniline and substituted anilines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Xylene - M-xylene - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen 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 sensitive
• Molecular Weight: 165.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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