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303453

Sigma-Aldrich

3-Bromo-2-coumaranone

95%

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About This Item

Empirical Formula (Hill Notation):
C8H5BrO2
CAS Number:
115035-43-3
Molecular Weight:
213.03
MDL number:
MFCD00012320
UNSPSC Code:
12352100
PubChem Substance ID:
24858124
NACRES:
NA.22

Assay

95%

mp

107-109 °C (lit.)

solubility

ethyl acetate: soluble 25 mg/mL, clear, colorless to yellow

functional group

bromo

storage temp.

2-8°C

SMILES string

BrC1C(=O)Oc2ccccc12

InChI

1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4,7H

InChI key

MXSVEBOOHMKMQG-UHFFFAOYSA-N

General description

3-Bromo-2-coumaranone has been tested for allergenicity by murine local lymph-node assay.

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
MKBC5853
09418BJ
07804PD
12607HC
24318CB

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J J Hostýnek et al.
Archives of dermatological research, 287(6), 567-571 (1995-01-01)
A structure-activity relationship model for prediction of contact allergenic potential of chemicals had previously been developed. The model had been shown to be able to classify known allergens and nonallergens using data on physicochemical and reactivity parameters of functional groups

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