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About This Item
Linear Formula:
BrC6H4COCH2CH2Cl
CAS Number:
Molecular Weight:
247.52
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
Recommended Products
Assay
95%
mp
54-59 °C (lit.)
SMILES string
ClCCC(=O)c1ccc(Br)cc1
InChI
1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6H2
InChI key
SYWQQEVHZPPLNQ-UHFFFAOYSA-N
General description
4′-Bromo-3-chloropropiophenone, a halogenated propiophenone derivative, is also known as 1-(4-bromophenyl)-3-chloro-1-propanone. Its molecular geometry has been studied based on density functional theory (DFT) calculations, FTIR and FT Raman spectra.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
Target Organs
Respiratory system
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
Regulatory Information
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Theoretical and experimental studies of vibrational spectra and thermodynamical analysis of 3?-bromopropiophenone and 4?-bromo-3-chloropropiophenone.
Pandian U, et al.
Journal of Molecular Modeling, 17(7), 1587-1598 (2011)
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