4'-Bromo-2'-hydroxyacetophenone - ≥95% , CAS No.30186-18-6

CAS: 30186-18-6 Cat. No.: B135067 분자식: C₈H₇BrO₂ 분자량: 215.04 EC 번호: 835-464-0

등급 & 순도 ≥95%

Synonyms

Z57790679 | B5382 | DTXSID80444029 | AB15427 | 4'-Bromo-2'-hydroxyacetophenone | 4-Bromo-2-Hydroxyacetophenone | BCP18244 | 1-(4-bromo-2-hydroxyphenyl)-1-ethanone | 1-(4-Bromo-2-hydroxyphenyl)ethan-1-one | LQCMMXGKEGWUIM-UHFFFAOYSA-N | SY026364 | 2-Acetyl

Storage

Room temperature,Argon charged

Shipped In

Normal

개요

Product Application：

4'-Bromo-2'-hydroxyacetophenone is used as a pharmaceutical intermediate.

사양

동의어

Z57790679 | B5382 | DTXSID80444029 | AB15427 | 4'-Bromo-2'-hydroxyacetophenone | 4-Bromo-2-Hydroxyacetophenone | BCP18244 | 1-(4-bromo-2-hydroxyphenyl)-1-ethanone | 1-(4-Bromo-2-hydroxyphenyl)ethan-1-one | LQCMMXGKEGWUIM-UHFFFAOYSA-N | SY026364 | 2-Acetyl

사양 및 순도

≥95%

보관 조건

Room temperature,Argon charged

배송

Normal

순수함

≥95%

이름과 식별자

Pubchem Sid

488196796

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488196796

정식 스마일

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

IUPAC Name

1-(4-bromo-2-hydroxyphenyl)ethanone

InChIKey

LQCMMXGKEGWUIM-UHFFFAOYSA-N

INCHI

1S/C8H7BrO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3

이성체 SMILES

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

분자량

215.04

Reaxy-Rn

2249800

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2249800&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones M-bromophenols Benzoyl derivatives Aryl alkyl ketones Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - 3-bromophenol - 3-halophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organobromide - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

• 용해성: Slightly soluble in water.
• 감도: Air sensitive
• 끓는점(°C): 83°C/7mmHg
• 녹는점(°C): 40 - 44 °C
• 분자량: 215.040 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 213.963 Da
• Monoisotopic Mass: 213.963 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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