3-Hydroxy-2-methoxy-4-nitrobenzoic acid - ≥95% , CAS No.1312609-82-7

CAS: 1312609-82-7 Cat. No.: H963785 분자식: C₈H₇NO₆ 분자량: 213.140

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

정식 스마일

COC1=C(C=CC(=C1O)[N+](=O)[O-])C(=O)O

IUPAC Name

3-hydroxy-2-methoxy-4-nitrobenzoic acid

InChIKey

BAHBSTAHSQFSPF-UHFFFAOYSA-N

INCHI

1S/C8H7NO6/c1-15-7-4(8(11)12)2-3-5(6(7)10)9(13)14/h2-3,10H,1H3,(H,11,12)

분자량

213.140

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: O-methoxybenzoic acids and derivatives Nitrophenyl ethers Hydroxybenzoic acid derivatives Nitrophenols Methoxyphenols Benzoic acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organic oxides Organonitrogen compounds Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - O-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - Nitrophenol - Benzoic acid - Nitrobenzene - Methoxyaniline - Anisole - Benzoyl - Phenoxy compound - Nitroaromatic compound - Phenol ether - Methoxybenzene - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid - Ether - Organic oxoazanium - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic cation - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 213.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 213.027 Da
• Monoisotopic Mass: 213.027 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 262.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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

The CAS Number is 1312609-82-7, the molecular formula is C8H7NO6, and the molecular weight is 213.140 g/mol. InChIKey BAHBSTAHSQFSPF-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.