5-Hydroxy-4-methoxy-2-nitrobenzoic acid - ≥98% , CAS No.31839-20-0

CAS: 31839-20-0 Cat. No.: H183642 Formule: C₈H₇NO₆ Poids moléculaire: 213.1

GRADE & PURITY ≥98%

Synonyms

SCHEMBL215923 | AF-0707 | 5-Hydroxy-4-methoxy-2-nitrobenzoic acid 95+% | MFCD10666941 | AKOS015856257 | FT-0682844 | EN300-33663 | VAFJDIUJDDCMHN-UHFFFAOYSA-N | SY034477 | Z359327188 | 3-hydroxy-4-methoxy-6-nitrobenzoic acid | DTXSID50552448 | PB42530 | 5

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

SCHEMBL215923 | AF-0707 | 5-Hydroxy-4-methoxy-2-nitrobenzoic acid 95+% | MFCD10666941 | AKOS015856257 | FT-0682844 | EN300-33663 | VAFJDIUJDDCMHN-UHFFFAOYSA-N | SY034477 | Z359327188 | 3-hydroxy-4-methoxy-6-nitrobenzoic acid | DTXSID50552448 | PB42530 | 5

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488198553

Sourires canoniques

COC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)O)O

IUPAC Name

5-hydroxy-4-methoxy-2-nitrobenzoic acid

InChIKey

VAFJDIUJDDCMHN-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

COC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)O)O

Poids moléculaire

213.1

Reaxy-Rn

2122111

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2122111&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: P-methoxybenzoic acids and derivatives Nitrophenyl ethers Hydroxybenzoic acid derivatives Nitrophenols Methoxyphenols Benzoic acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes 1-hydroxy-2-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 - P-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-2-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 - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Organonitrogen compound - 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

Propriétés chimiques et physiques

• Poids moléculaire: 213.140 g/mol
• XLogP3: 0.900
• 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