4-Bromomethyl-7-methoxycoumarin - ≥97% , CAS No.35231-44-8

CAS: 35231-44-8 Cat. No.: B134629 Molecular Weight: 269.09 Beilstein Registry Number: 187211 EC Number: 252-448-3

GRADE & PURITY ≥97%

Synonyms

(+/-)-ALL-RAC-P-HYDROXY-.ALPHA.-(((3-(P-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)METHYL)BENZYL ALCOHOL, HYDROCHLORIDE | SCHEMBL67779 | AS-45882 | 4-(Bromomethyl)-7-methoxy-2H-chromen-2-one | MFCD00006869 | BMC, Br-Mmc | 7-methoxy-2-oxo-4-bromomethyl-3-chromene

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

A fluorescent label for fatty acids used in conjunction with TLC and HPLC

Specifications

Synonyms

(+/-)-ALL-RAC-P-HYDROXY-.ALPHA.-(((3-(P-HYDROXYPHENYL)-1-METHYLPROPYL)AMINO)METHYL)BENZYL ALCOHOL, HYDROCHLORIDE | SCHEMBL67779 | AS-45882 | 4-(Bromomethyl)-7-methoxy-2H-chromen-2-one | MFCD00006869 | BMC, Br-Mmc | 7-methoxy-2-oxo-4-bromomethyl-3-chromene

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756856
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756856
• Canonical Smiles: COC1=CC2=C(C=C1)C(=CC(=O)O2)CBr
• IUPAC Name: 4-(bromomethyl)-7-methoxychromen-2-one
• InChIKey: CTENSLORRMFPDH-UHFFFAOYSA-N
• INCHI: 1S/C11H9BrO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3
• Isomeric SMILES: COC1=CC2=C(C=C1)C(=CC(=O)O2)CBr
• WGK Germany: 3
• Molecular Weight: 269.09
• Beilstein: 187211
• Reaxy-Rn: 187211
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=187211&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Alkyl halide - Alkyl bromide - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

• Solubility: Soluble in chloroform (20 mg/mL), DMSO, acetone, methanol (sparingly), and water (slightly).
• Sensitivity: Moisture & Heat & Light sensitive.
• Melt Point(°C): 210-220 °C
• Molecular Weight: 269.090 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 267.974 Da
• Monoisotopic Mass: 267.974 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 288.000
• 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

References

1. Chaoying Kong, Chuwen Luo, Fuxin Xue, Yajun Xu, Na Shen, Zhaohui Tang, Xuesi Chen.  (2026)  Ultrasound-Triggered Charge-Reversal Nanoparticles via Golgi-Dependent Iterative Transcytosis for Enhanced Deep Tumor Penetration.  ACS Nano,      [PMID:41619197] [10.1021/acsnano.5c14557]