5-Bromovanillic acid - ≥95% , CAS No.6324-52-3

CAS: 6324-52-3 Cat. No.: B1065959 분자식: C₈H₇BrO₄ 분자량: 247.040 EC 번호: 228-685-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

정식 스마일

COC1=C(C(=CC(=C1)C(=O)O)Br)O

IUPAC Name

3-bromo-4-hydroxy-5-methoxybenzoic acid

InChIKey

FGOVBTMEPVEFCJ-UHFFFAOYSA-N

INCHI

1S/C8H7BrO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)

분자량

247.040

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids Methoxyphenols Hydroxybenzoic acid derivatives Halobenzoic acids Benzoic acids Phenoxy compounds O-bromophenols Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - 3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - Benzoic acid - 2-halophenol - Phenoxy compound - Anisole - 2-bromophenol - Benzoyl - Phenol ether - Methoxybenzene - Halobenzene - Bromobenzene - Phenol - Alkyl aryl ether - Aryl bromide - Aryl halide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Organohalogen compound - Organobromide - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 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

화학 및 물리적 특성

• 분자량: 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