4-(bromomethyl)-6,7-dimethoxy-2H-chromen-2-one

• ChemBase ID: 92642
• Molecular Formular: C12H11BrO4
• Molecular Mass: 299.11734
• Monoisotopic Mass: 297.98407083
• SMILES: o1c2cc(c(cc2c(cc1=O)CBr)OC)OC
• Canonical SMILES: COc1cc2c(CBr)cc(=O)oc2cc1OC
• InChI: InChI=1S/C12H11BrO4/c1-15-10-4-8-7(6-13)3-12(14)17-9(8)5-11(10)16-2/h3-5H,6H2,1-2H3
• InChIKey: JGODLBJJCNQFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-6,7-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(bromomethyl)-6,7-dimethoxychromen-2-one
• Synonyms: 4-(Bromomethyl)-6,7-dimethoxy-2H-1-benzopyran-2-one; 4-(Bromomethyl)-6,7-dimethoxy-2H-chromen-2-one; 4-(Bromomethyl)-6,7-dimethoxy-2-oxo-2H-chromene; 4-(Bromomethyl)-6,7-dimethoxycoumarin; 4-Bromomethyl-6,7-dimethoxycoumarin; 4-BROMOMETHYL-6,7-DIMETHOXYCOUMARIN; 4-溴甲基-6,7-二甲氧基香豆素

Database IDs

• CAS Number: 88404-25-5
• MDL Number: MFCD00011570
• Beilstein Number: 4750487
• PubChem SID: 162079340; 24858188
• PubChem CID: 128870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0267277
• LogD (pH = 7.4): 2.0267277
• Log P: 2.0267277
• Molar Refractivity: 66.5662 cm^3
• Polarizability: 25.398357 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Light Greenish-Yellow Powder; Powder
• Melting Point: 200-203°C; 207-216°C; 212-216 °C; 212-216 °C(lit.); 214-216°C
• Fluorescence: λex 322; λem 395 (Reaction product with acetic acid); λex 354 nm; λem 422 nm in methanol; λex 354 nm; λem 435 nm in methanol

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Corrosive/Irritant/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 1759; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II; III
• Australian Hazchem: 2X
• Risk Statements: 22-36/37/38; 34; R:34
• Safety Statements: 26; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H314
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC); 95%; 97%
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C12H11BrO4

DETAILS

MP Biomedicals - 02154883

Reported to be a fluorescent label for fatty acids.

Sigma Aldrich - 301450

Packaging
1 g in glass bottle
Application
Fluorescent labeling reagent for the reversed-phase HPLC separation and detection of carboxylic acids.1,2

Sigma Aldrich - 17609

Other Notes
Properties1; Labeling of S-1 ATPase2

Toronto Research Chemicals - B685350

A fluorescent labeling reagent for the reversed-phase HPLC separation and detection of carboxylic acids.

REFERENCES

• Farinotti, R., et al., J. Chromatogr., 269: 81, (1983).
• J. Chromatogr., 269, 81 (1983)
• J. Chromatogr., 309, 403 (1983)