Ethyl 4-bromo-3，5-diethoxybenzoate - ≥95% , CAS No.149517-92-0

CAS: 149517-92-0 Cat. No.: E724951 분자식: C₁₃H₁₇BrO₄ 분자량: 317.18 PubChem CID: 10663268

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

사양 및 순도

≥95%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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순수함

≥95%

이름과 식별자

정식 스마일

CCOC1=CC(=CC(=C1Br)OCC)C(=O)OCC

IUPAC Name

ethyl 4-bromo-3,5-diethoxybenzoate

InChIKey

XSUFUYMALAOLHR-UHFFFAOYSA-N

INCHI

1S/C13H17BrO4/c1-4-16-10-7-9(13(15)18-6-3)8-11(12(10)14)17-5-2/h7-8H,4-6H2,1-3H3

이성체 SMILES

CCOC1=CC(=CC(=C1Br)OCC)C(=O)OCC

PubChem CID

10663268

분자량

317.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 4-halobenzoic acids and derivatives Phenoxy compounds Phenol ethers Benzoyl derivatives Bromobenzenes Alkyl aryl ethers Aryl bromides Carboxylic acid esters Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Bromobenzene - Alkyl aryl ether - Aryl bromide - Aryl halide - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

화학 및 물리적 특성

• 감도: Light sensitive
• 분자량: 317.170 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 316.031 Da
• Monoisotopic Mass: 316.031 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 243.000
• 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