3-Bromo-2-chlorophenol - ≥98% , CAS No.863870-87-5

CAS: 863870-87-5 Cat. No.: B195395 Molecular Weight: 207.45 EC Number: 801-910-8

GRADE & PURITY ≥98%

Synonyms

AKOS005257424 | Phenol, 3-bromo-2-chloro- | SY027065 | bromochlorophenol | Phenol,3-bromo-2-chloro- | FT-0600096 | 3-Bromo-2-chlorophenol | BBL101150 | GS-4395 | MFCD08166321 | EN300-119394 | J-511852 | STL554946 | Phenol, bromochloro- | DTXSID20216242 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS005257424 | Phenol, 3-bromo-2-chloro- | SY027065 | bromochlorophenol | Phenol, 3-bromo-2-chloro- | FT-0600096 | 3-Bromo-2-chlorophenol | BBL101150 | GS-4395 | MFCD08166321 | EN300-119394 | J-511852 | STL554946 | Phenol, bromochloro- | DTXSID20216242 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764240
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764240
• Canonical Smiles: C1=CC(=C(C(=C1)Br)Cl)O
• IUPAC Name: 3-bromo-2-chlorophenol
• InChIKey: DUKKNDLIWRYBCT-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrClO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
• Isomeric SMILES: C1=CC(=C(C(=C1)Br)Cl)O
• Alternate CAS: 66024-94-0
• Molecular Weight: 207.45
• Reaxy-Rn: 3237888
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3237888&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Chlorophenols
          • Level6 O-chlorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Chlorophenols
• Direct Parent: O-chlorophenols
• Alternative Parents: M-bromophenols Chlorobenzenes Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Aryl bromides Organooxygen compounds Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-bromophenol - 2-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-chlorophenols. These are chlorophenols carrying a iodine at the C2 position of the 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

• Molecular Weight: 207.450 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 205.913 Da
• Monoisotopic Mass: 205.913 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 99.100
• 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