2-Bromochlorobenzene - analytical standard , CAS No.694-80-4

CAS: 694-80-4 Cat. No.: B111198 Molecular Weight: 191.45 Beilstein Registry Number: 1855303 EC Number: 211-775-1

GRADE & PURITY Analytical standard

Synonyms

1-Bromo-2-chlorobenzene|694-80-4|2-BROMOCHLOROBENZENE|2-Chlorobromobenzene|o-Bromochlorobenzene|Bromochlorobenzene|o-Chlorobromobenzene|Benzene, 1-bromo-2-chloro-|2-Bromo-1-chlorobenzene|Benzene, bromochloro-|1-Chloro-2-bromobenzene|28906-38-9|1-bromo-2-c

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Bromo-2-chlorobenzene | 694-80-4 | 2-BROMOCHLOROBENZENE | 2-Chlorobromobenzene | o-Bromochlorobenzene | Bromochlorobenzene | o-Chlorobromobenzene | Benzene, 1-bromo-2-chloro- | 2-Bromo-1-chlorobenzene | Benzene, bromochloro- | 1-Chloro-2-bromobenzene | 28906-38-9 | 1-bromo-2-c

Specifications & Purity

analytical standard

Storage

Protected from light, Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)Cl)Br
• IUPAC Name: 1-bromo-2-chlorobenzene
• InChIKey: QBELEDRHMPMKHP-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H
• Isomeric SMILES: C1=CC=C(C(=C1)Cl)Br
• WGK Germany: 3
• Molecular Weight: 191.45
• Beilstein: 1855303
• Reaxy-Rn: 1855303
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1855303&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: Chlorobenzenes
• Alternative Parents: Bromobenzenes Aryl chlorides Aryl bromides Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Bromobenzene - Aryl halide - Aryl chloride - Aryl bromide - Hydrocarbon derivative - Organochloride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: 1.5805-1.5825
• Flash Point(°F): 195.8 °F
• Flash Point(°C): 91 °C
• Boil Point(°C): 204°C
• Melt Point(°C): -12.3°C
• Molecular Weight: 191.450 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 189.918 Da
• Monoisotopic Mass: 189.918 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