Ethyl 7-bromo-3-hydroxy-2-naphthoate - ≥95% , CAS No.127338-44-7

CAS: 127338-44-7 Cat. No.: E736360 分子式: C₁₃H₁₁BrO₃ 分子量: 295.14 PubChem CID: 18476207

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

仕様と純度

≥95%

保管条件

Store at 2-8°C,Desiccated

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCOC(=O)C1=C(C=C2C=CC(=CC2=C1)Br)O
• IUPAC Name: ethyl 7-bromo-3-hydroxynaphthalene-2-carboxylate
• InChIKey: LTEASLKGJBLLJO-UHFFFAOYSA-N
• INCHI: 1S/C13H11BrO3/c1-2-17-13(16)11-6-9-5-10(14)4-3-8(9)7-12(11)15/h3-7,15H,2H2,1H3
• 異性体SMILES: CCOC(=O)C1=C(C=C2C=CC(=CC2=C1)Br)O
• PubChem CID: 18476207
• 分子量: 295.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Naphthols and derivatives Salicylic acid and derivatives 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous acids Carboxylic acid esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - 2-naphthol - Salicylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl bromide - Aryl halide - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Aromatic homopolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 295.130 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 293.989 Da
• Monoisotopic Mass: 293.989 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 282.000
• 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