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88404-25-5 molecular structure
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4-(bromomethyl)-6,7-dimethoxy-2H-chromen-2-one

ChemBase ID: 92642
Molecular Formular: C12H11BrO4
Molecular Mass: 299.11734
Monoisotopic Mass: 297.98407083
SMILES and InChIs

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

Cite this record

CBID:92642 http://www.chembase.cn/molecule-92642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
88404-25-5
MDL Number
MFCD00011570
Beilstein Number
4750487
PubChem SID
162079340
24858188
PubChem CID
128870

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0267277  LogD (pH = 7.4) 2.0267277 
Log P 2.0267277  Molar Refractivity 66.5662 cm3
Polarizability 25.398357 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Light Greenish-Yellow Powder expand Show data source
Powder expand Show data source
Melting Point
200-203°C expand Show data source
207-216°C expand Show data source
212-216 °C expand Show data source
212-216 °C(lit.) expand Show data source
214-216°C expand Show data source
Fluorescence
λex 322; λem 395 (Reaction product with acetic acid) expand Show data source
λex 354 nm; λem 422 nm in methanol expand Show data source
λex 354 nm; λem 435 nm in methanol expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Corrosive/Irritant/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1759 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
34 expand Show data source
R:34 expand Show data source
Safety Statements
26 expand Show data source
26-36/37/39-45 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
EU Classification
C10 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H314 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
for fluorescence expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C12H11BrO4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02154883 external link
Reported to be a fluorescent label for fatty acids.
Sigma Aldrich - 301450 external link
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 external link
Other Notes
Properties1; Labeling of S-1 ATPase2
Toronto Research Chemicals - B685350 external link
A fluorescent labeling reagent for the reversed-phase HPLC separation and detection of carboxylic acids.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Farinotti, R., et al., J. Chromatogr., 269: 81, (1983).
  • • J. Chromatogr., 269, 81 (1983)
  • • J. Chromatogr., 309, 403 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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