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35231-44-8 molecular structure
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4-(bromomethyl)-7-methoxy-2H-chromen-2-one

ChemBase ID: 92123
Molecular Formular: C11H9BrO3
Molecular Mass: 269.09136
Monoisotopic Mass: 267.97350615
SMILES and InChIs

SMILES:
o1c(=O)cc(c2c1cc(cc2)OC)CBr
Canonical SMILES:
COc1ccc2c(c1)oc(=O)cc2CBr
InChI:
InChI=1S/C11H9BrO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3
InChIKey:
CTENSLORRMFPDH-UHFFFAOYSA-N

Cite this record

CBID:92123 http://www.chembase.cn/molecule-92123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)-7-methoxy-2H-chromen-2-one
IUPAC Traditional name
4-(bromomethyl)-7-methoxychromen-2-one
Synonyms
4-Bromomethyl-7-methoxycoumarin
4-(Bromomethyl)-7-methoxy-2H-1-benzopyran-2-one
4-(Bromomethyl)-7-methoxy-2H-chromen-2-one
7-Methoxy-4-(bromomethyl)coumarin
4-(Bromomethyl)-7-methoxycoumarin
BMC
Br-Mmc
4-BROMOMETHYL-7-METHOXYCOUMARIN
4-溴甲基-7-甲氧基香豆素
CAS Number
35231-44-8
EC Number
252-448-3
MDL Number
MFCD00006869
Beilstein Number
187211
PubChem SID
162078821
24854087
PubChem CID
121894

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.184399  LogD (pH = 7.4) 2.184399 
Log P 2.184399  Molar Refractivity 60.103 cm3
Polarizability 22.83464 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
DMSO expand Show data source
Apperance
Off-White to Light Green-Yellow Solid expand Show data source
Melting Point
213-215 °C(lit.) expand Show data source
214-217°C expand Show data source
214-217°C expand Show data source
Fluorescence
λex 322 nm; λem 395 nm (after derivatization) expand Show data source
Storage Condition
2-8°C, Protect from light expand Show data source
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:36 expand Show data source
Safety Statements
26 expand Show data source
S:26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C11H9BrO3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02150519 external link
Recommended as a detecting or labeling reagent for fats and carboxylic acid in TLC or HPLC.
Apollo Scientific Ltd - OR8540T external link
Used for derivatization, TLC & HPLC separation, & fluorometric analysis of a wide range of naturally occuring acids, including bile & thromboxane B2
Sigma Aldrich - 235202 external link
Application
Fluorescent label for fatty acids.
For derivatization, TLC and HPLC separation, and fluorometric analysis of a wide range of naturally occurring acids, including bile and thromboxane B2.
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - B685400 external link
Used for derivatization, TLC and HPLC separation, and fluorometric analysis of a wide range of naturally occurring acids, including bile and thromboxane B2.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • W. Dunges, Chromatographia , 9 : 624, (1976)
  • • W. Dunges, Anal. Chem. , 49 : 442, (1977).
  • • Clin. Chim. Acta., 214, 195 (1993)
  • • Anal. Lett., 26, 429 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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