7-Bromo-4-hydroxycoumarin - ≥96% , CAS No.18735-82-5

CAS: 18735-82-5 Cat. No.: B486814 Molecular Weight: 241.04 EC Number: 663-697-6

GRADE & PURITY ≥96%

Synonyms

7-Bromo-4-hydroxy-2H-chromen-2-one | AKOS028110182 | SCHEMBL3524488 | FT-0762038 | 2H-1-Benzopyran-2-one, 7-bromo-4-hydroxy- | 7-Bromo-4-hydroxycoumarin | 2H-1-Benzopyran-2-one,7-bromo-4-hydroxy- | DTXSID40715969 | 7-BROMO-4-HYDROXYCHROMEN-2-ONE | SY13083

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

7-Bromo-4-hydroxy-2H-chromen-2-one | AKOS028110182 | SCHEMBL3524488 | FT-0762038 | 2H-1-Benzopyran-2-one, 7-bromo-4-hydroxy- | 7-Bromo-4-hydroxycoumarin | 2H-1-Benzopyran-2-one, 7-bromo-4-hydroxy- | DTXSID40715969 | 7-BROMO-4-HYDROXYCHROMEN-2-ONE | SY13083

Specifications & Purity

≥96%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488201713
• Canonical Smiles: C1=CC2=C(C=C1Br)OC(=O)C=C2O
• IUPAC Name: 7-bromo-4-hydroxychromen-2-one
• InChIKey: UJWIUPBUKQLTTJ-UHFFFAOYSA-N
• INCHI: 1S/C9H5BrO3/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,11H
• Isomeric SMILES: C1=CC2=C(C=C1Br)OC(=O)C=C2O
• WGK Germany: 3
• Molecular Weight: 241.04
• Reaxy-Rn: 1243029
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1243029&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Aryl bromides Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Aryl bromide - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
• 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

Chemical and Physical Properties

• Sensitivity: light sensitive；heat sensitive；moisture sensitive
• Melt Point(°C): 244 - 249 °C
• Molecular Weight: 241.040 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 239.942 Da
• Monoisotopic Mass: 239.942 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 262.000
• 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