CAS 35231-44-8|4-(bromomethyl)-7-methoxy-2H-chromen-2-one|4-(bromomethyl)-7-methoxychromen-2-one|4-(Bromomethyl)-7-methoxycoumarin|BMC|4-BROMOMETHYL-7-METHOXYCOUMARIN|Br-Mmc|4-Bromomethyl-7-methoxyc...

General Information

Structure

Molecular Formula

C₁₁H₉BrO₃

Molecular Mass

269.09136

Exact Mass

267.97350615

Charge

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

Canonic Smiles

COc1ccc2c(c1)oc(=O)cc2CBr

Isomeric Smiles

o1c(=O)cc(c2c1cc(cc2)OC)CBr

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

Polarizability

22.83464

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

4-(bromomethyl)-7-methoxy-2H-chromen-2-one

Synonyms

4-(Bromomethyl)-7-methoxycoumarin4-BROMOMETHYL-7-METHOXYCOUMARINBMCBr-Mmc4-溴甲基-7-甲氧基香豆素4-Bromomethyl-7-methoxycoumarin7-Methoxy-4-(bromomethyl)coumarin4-(Bromomethyl)-7-methoxy-2H-chromen-2-one4-(Bromomethyl)-7-methoxy-2H-1-benzopyran-2-one

IUPAC Traditional name

4-(bromomethyl)-7-methoxychromen-2-one

Names and Identifiers

Registration numbers

MDL Number

EC Number

CAS Number

PubChem SID

Beilstein Number

PubChem CID

Registration numbers

Properties

Physical Property

Melting Point

214-217°C

213-215 °C(lit.)

214-217°C

Fluorescence

λex 322 nm; λem 395 nm (after derivatization)

Solubility

Acetone

DMSO

Apperance

Off-White to Light Green-Yellow Solid

Product Information

Certificate of Analysis

Download link

Empirical Formula (Hill Notation)

C11H9BrO3

Purity

97%

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02150519

Recommended as a detecting or labeling reagent for fats and carboxylic acid in TLC or HPLC.

Sigma Aldrich

235202

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

TRC

B685400

Used for derivatization, TLC and HPLC separation, and fluorometric analysis of a wide range of naturally occurring acids, including bile and thromboxane B2.

Apollo Scientific

OR8540T

Used for derivatization, TLC & HPLC separation, & fluorometric analysis of a wide range of naturally occuring acids, including bile & thromboxane B2

Molecule Details

References

PubChem Literature

From Data Sources

• W. Dunges, Anal. Chem. , 49 : 442, (1977).

• W. Dunges, Chromatographia , 9 : 624, (1976)

• Clin. Chim. Acta., 214, 195 (1993)

• Anal. Lett., 26, 429 (1993)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC name

4-(bromomethyl)-7-methoxy-2H-chromen-2-one

Synonyms

IUPAC Traditional name

4-(bromomethyl)-7-methoxychromen-2-one

Registration numbers

MDL Number

EC Number

CAS Number

PubChem SID

Beilstein Number

PubChem CID

Molecule Details

Recommended as a detecting or labeling reagent for fats and carboxylic acid in TLC or HPLC.

Sigma Aldrich

235202

TRC

B685400

Used for derivatization, TLC and HPLC separation, and fluorometric analysis of a wide range of naturally occurring acids, including bile and thromboxane B2.

Apollo Scientific

OR8540T

Used for derivatization, TLC & HPLC separation, & fluorometric analysis of a wide range of naturally occuring acids, including bile & thromboxane B2

References

PubChem Literature

From Data Sources

• W. Dunges, Anal. Chem. , 49 : 442, (1977).

• W. Dunges, Chromatographia , 9 : 624, (1976)

• Clin. Chim. Acta., 214, 195 (1993)

• Anal. Lett., 26, 429 (1993)

Bioactivity

PubChem BioAssay

Properties

Physical Property

Melting Point

214-217°C

213-215 °C(lit.)

214-217°C

Fluorescence

λex 322 nm; λem 395 nm (after derivatization)

Solubility

Acetone

DMSO

Apperance

Off-White to Light Green-Yellow Solid

Product Information

Certificate of Analysis

Download link

Empirical Formula (Hill Notation)

C11H9BrO3

Purity

97%

Molecule

ID:92123