Ethyl 1-bromo-2-naphthoate - ≥98% , CAS No.773134-84-2

CAS: 773134-84-2 Cat. No.: E1327432 Formula: C₁₃H₁₁BrO₂ Peso molecolare: 279.13 PubChem CID: 67314966

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)C1=C(C2=CC=CC=C2C=C1)Br
• IUPAC Name: ethyl 1-bromonaphthalene-2-carboxylate
• InChIKey: TXDQMAGPAKABJU-UHFFFAOYSA-N
• INCHI: 1S/C13H11BrO2/c1-2-16-13(15)11-8-7-9-5-3-4-6-10(9)12(11)14/h3-8H,2H2,1H3
• Isomeri SMILES: CCOC(=O)C1=C(C2=CC=CC=C2C=C1)Br
• PubChem CID: 67314966
• Peso molecolare: 279.13

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: 2-halobenzoic acids and derivatives Aryl bromides Vinylogous halides Carboxylic acid esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Aryl halide - Aryl bromide - Vinylogous halide - Carboxylic acid ester - 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

Proprietà chimiche e fisiche

• Peso molecolare: 279.130 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 277.994 Da
• Monoisotopic Mass: 277.994 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• 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