2-Chloro-6-fluoro-5-methylphenylboronic acid (contains varying amounts of Anhydride) - ≥95% , CAS No.352535-86-5

CAS: 352535-86-5 Cat. No.: C138726 Molecular Weight: 188.39

GRADE & PURITY ≥95%

Synonyms

A822693 | J-508935 | 2-Chloro-6-fluoro-5-methylphenylboronicacid | SCHEMBL3318129 | MFCD03701535 | 2-Chloro-6-fluoro-5-methylphenylboronic acid | 6-chloro-2-fluoro-3-methylphenylboronic acid | FT-0644496 | (6-chloro-2-fluoro-3-methylphenyl)boronic acid |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A822693 | J-508935 | 2-Chloro-6-fluoro-5-methylphenylboronicacid | SCHEMBL3318129 | MFCD03701535 | 2-Chloro-6-fluoro-5-methylphenylboronic acid | 6-chloro-2-fluoro-3-methylphenylboronic acid | FT-0644496 | (6-chloro-2-fluoro-3-methylphenyl)boronic acid |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504762656
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762656
• Canonical Smiles: B(C1=C(C=CC(=C1F)C)Cl)(O)O
• IUPAC Name: (6-chloro-2-fluoro-3-methylphenyl)boronic acid
• InChIKey: OXBULPFGOYOICC-UHFFFAOYSA-N
• INCHI: 1S/C7H7BClFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3,11-12H,1H3
• Isomeric SMILES: B(C1=C(C=CC(=C1F)C)Cl)(O)O
• WGK Germany: 3
• Molecular Weight: 188.39
• Reaxy-Rn: 23409324
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23409324&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: Toluenes Chlorobenzenes Aryl fluorides Aryl chlorides Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Organochlorides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Chlorobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organochloride - Organofluoride - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic metalloid moeity - 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

• Melt Point(°C): 131-133°C
• Molecular Weight: 188.390 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 188.021 Da
• Monoisotopic Mass: 188.021 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 158.000
• 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

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