3-Chloro-2-methoxyphenylboronic acid (contains varying amounts of Anhydride) - ≥98% , CAS No.179898-50-1

CAS: 179898-50-1 Cat. No.: C182219 Molecular Weight: 186.4 EC Number: 810-849-6

GRADE & PURITY ≥98%

Synonyms

PB48364 | Boronic acid, (3-chloro-2-methoxyphenyl)- (9CI) | (3-chloranyl-2-methoxy-phenyl)boronic acid | (3-chloro-2-methoxyphenyl)boronic acid | 3-CHLORO-2-METHOXYPHENYLBORONIC ACID | EN300-3194977 | J-011477 | SCHEMBL6651220 | A812498 | AKOS006287892 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

PB48364 | Boronic acid, (3-chloro-2-methoxyphenyl)- (9CI) | (3-chloranyl-2-methoxy-phenyl)boronic acid | (3-chloro-2-methoxyphenyl)boronic acid | 3-CHLORO-2-METHOXYPHENYLBORONIC ACID | EN300-3194977 | J-011477 | SCHEMBL6651220 | A812498 | AKOS006287892 |

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C(=CC=C1)Cl)OC)(O)O
• IUPAC Name: (3-chloro-2-methoxyphenyl)boronic acid
• InChIKey: VHQABGUEHFRBRI-UHFFFAOYSA-N
• INCHI: 1S/C7H8BClO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,10-11H,1H3
• Isomeric SMILES: B(C1=C(C(=CC=C1)Cl)OC)(O)O
• Molecular Weight: 186.4
• Reaxy-Rn: 14079975
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14079975&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 Chlorobenzenes Alkyl aryl ethers Aryl chlorides Boronic acids Organic metalloid salts Organometalloid compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Ether - Organic metalloid salt - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic metalloid moeity - Organochloride - 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

• Molecular Weight: 186.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.026 Da
• Monoisotopic Mass: 186.026 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 145.000
• 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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