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About This Item
Empirical Formula (Hill Notation):
C8H5BrO2
CAS Number:
Molecular Weight:
213.03
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
Recommended Products
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
11 - Combustible Solids
wgk_germany
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
Eyeshields, Gloves, type N95 (US)
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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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