1-Bromo-2-fluoro-3,4-dimethoxybenzene , CAS No.1095544-37-8

CAS: 1095544-37-8 Cat. No.: B972726 Formula: C₈H₈BrFO₂ Peso molecolare: 235.050 Numero EC: 848-194-3

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

COC1=C(C(=C(C=C1)Br)F)OC

IUPAC Name

1-bromo-2-fluoro-3,4-dimethoxybenzene

InChIKey

IHJFWBQOLVRPTK-UHFFFAOYSA-N

INCHI

1S/C8H8BrFO2/c1-11-6-4-3-5(9)7(10)8(6)12-2/h3-4H,1-2H3

Peso molecolare

235.050

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Fluorobenzenes Bromobenzenes Alkyl aryl ethers Aryl fluorides Aryl bromides Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Phenol ether - Anisole - Halobenzene - Fluorobenzene - Bromobenzene - Alkyl aryl ether - Aryl halide - Aryl fluoride - Aryl bromide - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 235.050 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 233.969 Da
• Monoisotopic Mass: 233.969 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 145.000
• 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