1-Bromo-3-fluorobenzene - ≥99% , CAS No.1073-06-9

CAS: 1073-06-9 Cat. No.: B109686 Molecular Weight: 175 Beilstein Registry Number: 1853969 EC Number: 214-023-0

GRADE & PURITY ≥99%

Synonyms

InChI=1/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4 | 3-Bromfluorbenzen [Czech] | 3-fluoro-1-bromobenzene | Benzene, 1-bromo-3-fluoro- | AS-13586 | AC-9670 | EINECS 214-023-0 | AM61280 | 1-Fluoro-3-bromobenzene | 1-bromo -3-fluoro-benzene | 1-BROMO-3-FLUOROBENZENE |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

InChI=1/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4 | 3-Bromfluorbenzen [Czech] | 3-fluoro-1-bromobenzene | Benzene, 1-bromo-3-fluoro- | AS-13586 | AC-9670 | EINECS 214-023-0 | AM61280 | 1-Fluoro-3-bromobenzene | 1-bromo -3-fluoro-benzene | 1-BROMO-3-FLUOROBENZENE |

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181936
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181936
• Canonical Smiles: C1=CC(=CC(=C1)Br)F
• IUPAC Name: 1-bromo-3-fluorobenzene
• InChIKey: QDFKKJYEIFBEFC-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrF/c7-5-2-1-3-6(8)4-5/h1-4H
• Isomeric SMILES: C1=CC(=CC(=C1)Br)F
• WGK Germany: 2
• RTECS: DA1225000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 175
• Beilstein: 1853969
• Reaxy-Rn: 1853969
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1853969&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Bromobenzenes Aryl fluorides Aryl bromides Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Bromobenzene - Aryl halide - Aryl fluoride - Aryl bromide - Hydrocarbon derivative - Organofluoride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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.
• Refractive Index: 1.526-1.528
• Flash Point(°F): 114.8 °F
• Flash Point(°C): 38℃
• Boil Point(°C): 150°C
• Molecular Weight: 175.000 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 173.948 Da
• Monoisotopic Mass: 173.948 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 74.900
• 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