3-Hydroxy-4-methyl-2-nitrobenzoic acid - ≥98% , CAS No.6946-15-2

CAS: 6946-15-2 Cat. No.: H473561 Formula: C₈H₇NO₅ Peso molecolare: 197.15 Numero EC: 230-105-9

GRADE & PURITY ≥98%

Synonyms

3-Hydroxy-4-methyl-2-nitrobenzoic acid | 3-Hydroxy-4-methyl-2-nitro-benzoic acid | NSC 53198 | SCHEMBL503509 | 3-HYDROXY-4-METHYL-2-NITROBENZOICACID | NSC53198 | NSC-53198 | HEKGHQKEERXLOI-UHFFFAOYSA-N | AS-11572 | MFCD00007106 | InChI=1/C8H7NO5/c1-4-2-3-

Storage

Room temperature

Specifications

Sinonimi

3-Hydroxy-4-methyl-2-nitrobenzoic acid | 3-Hydroxy-4-methyl-2-nitro-benzoic acid | NSC 53198 | SCHEMBL503509 | 3-HYDROXY-4-METHYL-2-NITROBENZOICACID | NSC53198 | NSC-53198 | HEKGHQKEERXLOI-UHFFFAOYSA-N | AS-11572 | MFCD00007106 | InChI=1/C8H7NO5/c1-4-2-3-

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

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

IUPAC Name

3-hydroxy-4-methyl-2-nitrobenzoic acid

InChIKey

HEKGHQKEERXLOI-UHFFFAOYSA-N

INCHI

1S/C8H7NO5/c1-4-2-3-5(8(11)12)6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)

Isomeri SMILES

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

Peso molecolare

197.15

Reaxy-Rn

2696046

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2696046&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Nitrophenols Hydroxybenzoic acid derivatives Benzoic acids Nitrotoluenes Nitrobenzenes Ortho cresols Benzoyl derivatives Nitroaromatic compounds 1-hydroxy-4-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Hydroxybenzoic acid - Nitrophenol - Benzoic acid - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - O-cresol - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Toluene - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 185-187°C
• Peso molecolare: 197.140 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 197.032 Da
• Monoisotopic Mass: 197.032 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 249.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 6946-15-2, the molecular formula is C8H7NO5, and the molecular weight is 197.15 g/mol. InChIKey HEKGHQKEERXLOI-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.