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

CAS: 27329-27-7 Cat. No.: M123934 Summenformel: H₃CC₆H₃(NO₂)CO₂H Molekulargewicht: 181.15 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488189061

Kanonisches Lächeln

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)

Isomere SMILES

CC1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 160-164°C
• Molekulargewicht: 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 27329-27-7, the molecular formula is C8H7NO4, and the molecular weight is 181.15 g/mol. InChIKey KZLLSSGOPIGKDO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.