2-ブロモ-5-ヒドロキシ-4-メトキシ安息香酸 - ≥99% , CAS No.121936-68-3

CAS: 121936-68-3 Cat. No.: B690803 分子式: C₈H₇BrO₄ 分子量: 247.04 EC番号: 160-535-1

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

仕様と純度

≥99%

保管条件

Store at 2-8°C,Protected from light,Argon charged

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

≥99%

名前と識別子

• カノニカル・スマイル: COC1=C(C=C(C(=C1)Br)C(=O)O)O
• IUPAC Name: 2-bromo-5-hydroxy-4-methoxybenzoic acid
• InChIKey: QOHWIPQTBHQOQW-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO4/c1-13-7-3-5(9)4(8(11)12)2-6(7)10/h2-3,10H,1H3,(H,11,12)
• 異性体SMILES: COC1=C(C=C(C(=C1)Br)C(=O)O)O
• 分子量: 247.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Hydroxybenzoic acid derivatives Methoxyphenols Benzoic acids Methoxybenzenes 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Anisoles P-bromophenols Phenoxy compounds Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Bromobenzenes Aryl bromides Vinylogous halides Organic oxides Hydrocarbon derivatives Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - 4-halophenol - Phenoxy compound - Benzoyl - 4-bromophenol - Anisole - Phenol ether - 1-carboxy-2-haloaromatic compound - Methoxybenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Phenol - Alkyl aryl ether - Aryl bromide - Aryl halide - Vinylogous halide - Ether - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
• 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

• 感度: Light sensitive
• 分子量: 247.040 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 245.953 Da
• Monoisotopic Mass: 245.953 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 197.000
• 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