2-Bromo-6-fluoroanisole - ≥98% , CAS No.845829-94-9

CAS: 845829-94-9 Cat. No.: B186885 Molecular Weight: 205 EC Number: 801-554-3

GRADE & PURITY ≥98%

Synonyms

1-Bromo-3-fluoro-2-methoxybenzene | 1-bromo-3-fluoro-2-methoxy-benzene | 4-(3-AMINO-PROPYL)-PIPERAZINE-1-CARBOXYLICACIDTERT-BUTYLESTER | EN300-1895475 | AM61658 | MFCD04974125 | 2-bromo-6-fluoroanisol | CL8590 | RLSQPLJXDTXSCL-UHFFFAOYSA-N | AC-1588 | BBL

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Bromo-3-fluoro-2-methoxybenzene | 1-bromo-3-fluoro-2-methoxy-benzene | 4-(3-AMINO-PROPYL)-PIPERAZINE-1-CARBOXYLICACIDTERT-BUTYLESTER | EN300-1895475 | AM61658 | MFCD04974125 | 2-bromo-6-fluoroanisol | CL8590 | RLSQPLJXDTXSCL-UHFFFAOYSA-N | AC-1588 | BBL

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199038
• Canonical Smiles: COC1=C(C=CC=C1Br)F
• IUPAC Name: 1-bromo-3-fluoro-2-methoxybenzene
• InChIKey: RLSQPLJXDTXSCL-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrFO/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3
• Isomeric SMILES: COC1=C(C=CC=C1Br)F
• Molecular Weight: 205
• Reaxy-Rn: 10654490
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10654490&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Fluorobenzenes Bromobenzenes Alkyl aryl ethers Aryl fluorides Aryl bromides Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 205.020 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 203.959 Da
• Monoisotopic Mass: 203.959 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 110.000
• 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