4-(1-Naphthyl)benzeneboronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.870774-25-7

CAS: 870774-25-7 Cat. No.: N122437 Molecular Weight: 248.09 EC Number: 678-309-0

GRADE & PURITY ≥97%

Synonyms

4-(naphthalene-1-yl)phenyl boronic acid | 4-(1-Naphthyl)phenylboronic Acid | AKOS000119076 | FT-0630157 | Q-102223 | AMY29913 | SB66987 | 4-(1-Naphthyl)benzeneboronic Acid | Boronic acid, [4-(1-naphthalenyl)phenyl]- | 4-Phenyl(napthalene-1-yl)boronic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(naphthalene-1-yl)phenyl boronic acid | 4-(1-Naphthyl)phenylboronic Acid | AKOS000119076 | FT-0630157 | Q-102223 | AMY29913 | SB66987 | 4-(1-Naphthyl)benzeneboronic Acid | Boronic acid, [4-(1-naphthalenyl)phenyl]- | 4-Phenyl(napthalene-1-yl)boronic acid

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770256
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770256
• Canonical Smiles: B(C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32)(O)O
• IUPAC Name: (4-naphthalen-1-ylphenyl)boronic acid
• InChIKey: BQHVXFQXTOIMQM-UHFFFAOYSA-N
• INCHI: 1S/C16H13BO2/c18-17(19)14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,18-19H
• Isomeric SMILES: B(C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32)(O)O
• Molecular Weight: 248.09
• Reaxy-Rn: 15419052
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15419052&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Benzene and substituted derivatives Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

• Solubility: Soluble in Tetrahydrofuran
• Molecular Weight: 248.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 248.101 Da
• Monoisotopic Mass: 248.101 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 286.000
• 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

XLogP3

References

1. Qian Zhao, Yanhua Yang, Kecheng Shen, Xian Tao, Yingzhong Shen.  (2018)  Synthesis and Photochromic Properties of Conjugated Naphthopyran Derivatives.  JOURNAL OF CHEMICAL RESEARCH,      [PMID:] [10.3184/174751918X15337318992989]