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19829-31-3 | 1-Propanone, 1-(3-bromophenyl)-
CAS No: 19829-31-3 Catalog No: AG002BF5 MDL No:MFCD00000084
Product Description
Catalog Number:
AG002BF5
Chemical Name:
1-Propanone, 1-(3-bromophenyl)-
CAS Number:
19829-31-3
Molecular Formula:
C9H9BrO
Molecular Weight:
213.0712
MDL Number:
MFCD00000084
IUPAC Name:
1-(3-bromophenyl)propan-1-one
InChI:
InChI=1S/C9H9BrO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChI Key:
QSHLXVTVXQTHBS-UHFFFAOYSA-N
SMILES:
CCC(=O)c1cccc(c1)Br
EC Number:
243-353-8
Properties
Complexity:
145
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.984g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.074g/mol
Monoisotopic Mass:
211.984g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Theoretical and experimental studies of vibrational spectra and thermodynamical analysis of 3'-bromopropiophenone and 4'-bromo-3-chloropropiophenone. | Journal of molecular modeling 20110701 |
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