1-Bromo-2-naphthoic Acid - ≥98% , CAS No.20717-79-7

CAS: 20717-79-7 Cat. No.: B135350 Formula: C₁₁H₇BrO₂ Peso molecolare: 251.08 Numero EC: 243-984-9

QUALITÀ & PUREZZA ≥98%

Synonyms

1-(4-Fluorophenyl)-4-(4-hydroxy-4-p-tolylpiperidin-1-yl)butan-1-one | 6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one | 27B | Maybridge4_002377 | 6-amino-5-(methylamino)-1-(phenylmethyl)pyrimidine-2,4-dione | 1-Bromo-naphthalene-2-c

Storage

Room temperature

Shipped In

Normal

Panoramica

Reactant involved in synthesis of: Binaphthyl-based amino acids and amino alcohols via domino coupling reactions and lactam ring opening of intermediates Benzimidazoles and benzimidazolequinone derivatives via cyclocondensation Axially chiral biaryls via Suzuki-Miyaura reactions Aryl ring-fused benzimidazolequinones via radical cyclization Probes for human cytochrome P450 enzymes Phananthridinone derivatives via domino coupling reactions

Specifiche

Sinonimi

1-(4-Fluorophenyl)-4-(4-hydroxy-4-p-tolylpiperidin-1-yl)butan-1-one | 6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one | 27B | Maybridge4_002377 | 6-amino-5-(methylamino)-1-(phenylmethyl)pyrimidine-2,4-dione | 1-Bromo-naphthalene-2-c

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488186511

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186511

Sorrisi canonici

C1=CC=C2C(=C1)C=CC(=C2Br)C(=O)O

IUPAC Name

1-bromonaphthalene-2-carboxylic acid

InChIKey

VUVIRKAVBZITDO-UHFFFAOYSA-N

INCHI

1S/C11H7BrO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H,13,14)

Isomeri SMILES

C1=CC=C2C(=C1)C=CC(=C2Br)C(=O)O

WGK Germania

3

Peso molecolare

251.08

Reaxy-Rn

2445031

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2445031&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: 1-carboxy-2-haloaromatic compounds Aryl bromides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - 1-carboxy-2-haloaromatic compound - Aryl halide - Aryl bromide - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 191 °C
• Peso molecolare: 251.080 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 249.963 Da
• Monoisotopic Mass: 249.963 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 229.000
• 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