2-Bromo-5-methyl-4-nitrophenol - ≥97% , CAS No.14401-60-6

CAS: 14401-60-6 Cat. No.: B1342805 Formule: C₇H₆NO₃Br Poids moléculaire: 232.03 PubChem CID: 53440712

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CC1=CC(=C(C=C1[N+](=O)[O-])Br)O
• IUPAC Name: 2-bromo-5-methyl-4-nitrophenol
• InChIKey: BCDDQHXDORNHMC-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO3/c1-4-2-7(10)5(8)3-6(4)9(11)12/h2-3,10H,1H3
• Isomères SMILES: CC1=CC(=C(C=C1[N+](=O)[O-])Br)O
• PubChem CID: 53440712
• Poids moléculaire: 232.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes Nitrotoluenes Meta cresols Nitroaromatic compounds O-bromophenols 1-hydroxy-2-unsubstituted benzenoids Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Organic salts Organobromides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrotoluene - Nitrobenzene - Nitroaromatic compound - 2-halophenol - M-cresol - 2-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl 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: 232.030 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 230.953 Da
• Monoisotopic Mass: 230.953 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 182.000
• 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