303453
3-Bromo-2-coumaranone
95%
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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
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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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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