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

• ChemBase ID: 92123
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 35231-44-8
• EC Number: 252-448-3
• MDL Number: MFCD00006869
• Beilstein Number: 187211
• PubChem SID: 24854087; 162078821
• PubChem CID: 121894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.184399
• LogD (pH = 7.4): 2.184399
• Log P: 2.184399
• Molar Refractivity: 60.103 cm^3
• Polarizability: 22.83464 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO
• Apperance: Off-White to Light Green-Yellow Solid
• Melting Point: 213-215 °C(lit.); 214-217°C; 214-217°C
• Fluorescence: λex 322 nm; λem 395 nm (after derivatization)

Safety Information

• Storage Condition: 2-8°C, Protect from light; Amber Vial, -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; R:36
• Safety Statements: 26; S:26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H9BrO3

DETAILS

MP Biomedicals - 02150519

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

Apollo Scientific Ltd - OR8540T

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

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

Toronto Research Chemicals - B685400

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

REFERENCES

• W. Dunges, Chromatographia , 9 : 624, (1976)
• W. Dunges, Anal. Chem. , 49 : 442, (1977).
• Clin. Chim. Acta., 214, 195 (1993)
• Anal. Lett., 26, 429 (1993)