4-(Aminomethyl)-3-fluorophenylboronic acid hydrochloride - ≥97% , CAS No.1072946-45-2

CAS: 1072946-45-2 Cat. No.: A335163 Molecular Weight: 205.42 EC Number: 812-336-2

GRADE & PURITY ≥97%

Synonyms

SB77841 | HOFYPLPXUYJZCR-UHFFFAOYSA-N | AKOS015893785 | (4-(Aminomethyl)-3-fluorophenyl)boronicacidhydrochloride | [4-(Aminomethyl)-3-fluorophenyl]boronic acid--hydrogen chloride (1/1) | DTXSID30674551 | AMY13917 | SY110428 | (4-(AMINOMETHYL)-3-FLUOROPHEN

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SB77841 | HOFYPLPXUYJZCR-UHFFFAOYSA-N | AKOS015893785 | (4-(Aminomethyl)-3-fluorophenyl)boronicacidhydrochloride | [4-(Aminomethyl)-3-fluorophenyl]boronic acid--hydrogen chloride (1/1) | DTXSID30674551 | AMY13917 | SY110428 | (4-(AMINOMETHYL)-3-FLUOROPHEN

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770750
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770750
• Canonical Smiles: B(C1=CC(=C(C=C1)CN)F)(O)O.Cl
• IUPAC Name: [4-(aminomethyl)-3-fluorophenyl]boronic acid;hydrochloride
• InChIKey: HOFYPLPXUYJZCR-UHFFFAOYSA-N
• INCHI: 1S/C7H9BFNO2.ClH/c9-7-3-6(8(11)12)2-1-5(7)4-10;/h1-3,11-12H,4,10H2;1H
• Isomeric SMILES: B(C1=CC(=C(C=C1)CN)F)(O)O.Cl
• Molecular Weight: 205.42
• Reaxy-Rn: 29347817
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29347817&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Fluorobenzenes Aralkylamines Aryl fluorides Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Organic oxygen compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Organofluoride - Organic metalloid moeity - Organohalogen compound - Primary aliphatic amine - Hydrochloride - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

• Refractive Index: n20D~1.54 (Predicted)
• Molecular Weight: 205.420 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 205.048 Da
• Monoisotopic Mass: 205.048 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 147.000
• 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: 2

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