3-Methyl-5-nitrobenzoic acid - ≥98% , CAS No.113882-33-0

CAS: 113882-33-0 Cat. No.: M302234 Molecular Weight: 181.15 EC Number: 963-713-4

GRADE & PURITY ≥98%

Synonyms

GS-4027 | 3-Methyl-5-nitrobenzoicacid | Benzoic acid, 3-methyl-5-nitro- | EN300-55919 | SCHEMBL265084 | SY016014 | XAPRFOJQNGFJSZ-UHFFFAOYSA-N | CL8094 | AB03662 | BCP24527 | AKOS009487312 | Z424800694 | MFCD00129754 | 3-methyl-5-nitrobenzoic acid | A8943

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

GS-4027 | 3-Methyl-5-nitrobenzoicacid | Benzoic acid, 3-methyl-5-nitro- | EN300-55919 | SCHEMBL265084 | SY016014 | XAPRFOJQNGFJSZ-UHFFFAOYSA-N | CL8094 | AB03662 | BCP24527 | AKOS009487312 | Z424800694 | MFCD00129754 | 3-methyl-5-nitrobenzoic acid | A8943

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

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: CC1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O
• IUPAC Name: 3-methyl-5-nitrobenzoic acid
• InChIKey: XAPRFOJQNGFJSZ-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)
• Isomeric SMILES: CC1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O
• Molecular Weight: 181.15
• Reaxy-Rn: 2449599
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2449599&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 Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• 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 - Carboxylic acid - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organic cation - 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): 174°C
• Molecular Weight: 181.150 g/mol
• XLogP3: 1.600
• 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