4-Methyl-2-nitrobenzoic acid - ≥97% , CAS No.27329-27-7

CAS: 27329-27-7 Cat. No.: M123934 Molecular Weight: 181.15 EC Number: 627-464-2

GRADE & PURITY ≥97%

Synonyms

CL4137 | AKOS015889589 | J-515712 | MFCD00033899 | AKOS016008510 | AC-28539 | DS-3929 | 4-Methyl-2-nitrobenzoic acid, 97% | NCIOpen2_000870 | SCHEMBL406111 | Benzoic acid, 4-methyl-2-nitro- | J-016737 | 4-Methyl-2-nitrobenzoic acid | 4-Methyl-2-nitro-benz

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CL4137 | AKOS015889589 | J-515712 | MFCD00033899 | AKOS016008510 | AC-28539 | DS-3929 | 4-Methyl-2-nitrobenzoic acid, 97% | NCIOpen2_000870 | SCHEMBL406111 | Benzoic acid, 4-methyl-2-nitro- | J-016737 | 4-Methyl-2-nitrobenzoic acid | 4-Methyl-2-nitro-benz

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488189061
• Canonical Smiles: CC1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 4-methyl-2-nitrobenzoic acid
• InChIKey: KZLLSSGOPIGKDO-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
• Isomeric SMILES: CC1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 181.15
• Reaxy-Rn: 2616154
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2616154&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: Nitrobenzoic acids and derivatives
• Alternative Parents: Nitrotoluenes Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - Toluene - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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): 160-164°C
• Molecular Weight: 181.150 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 181.038 Da
• Monoisotopic Mass: 181.038 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 223.000
• 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