Methyl 5-bromo-2-hydroxy-3-nitrobenzoate - ≥95% , CAS No.91983-31-2

CAS: 91983-31-2 Cat. No.: M699347 Formula: C₈H₆BrNO₅ Peso molecolare: 276.04 Numero EC: 640-870-4 PubChem CID: 970238

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

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

IUPAC Name

methyl 5-bromo-2-hydroxy-3-nitrobenzoate

InChIKey

YGVJGAVKLPOPMS-UHFFFAOYSA-N

INCHI

1S/C8H6BrNO5/c1-15-8(12)5-2-4(9)3-6(7(5)11)10(13)14/h2-3,11H,1H3

Isomeri SMILES

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

PubChem CID

970238

Peso molecolare

276.04

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: o-Hydroxybenzoic acid esters Salicylic acid and derivatives 3-halobenzoic acids and derivatives Nitrophenols Nitrobenzenes P-bromophenols Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Aryl bromides Vinylogous acids Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - O-hydroxybenzoic acid ester - Nitrophenol - Benzoate ester - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - 4-bromophenol - 4-halophenol - Bromobenzene - Phenol - Halobenzene - Aryl halide - Aryl bromide - Vinylogous acid - Methyl ester - Organic nitro compound - C-nitro compound - Carboxylic acid ester - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Hydrocarbon derivative - Organohalogen 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

• Peso molecolare: 276.040 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 274.943 Da
• Monoisotopic Mass: 274.943 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 266.000
• 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