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4981-64-0 | 1-(4-Bromophenyl)butan-1-one
CAS No: 4981-64-0 Catalog No: AG003KZT MDL No:MFCD00017845
Product Description
Catalog Number:
AG003KZT
Chemical Name:
1-(4-Bromophenyl)butan-1-one
CAS Number:
4981-64-0
Molecular Formula:
C10H11BrO
Molecular Weight:
227.0977
MDL Number:
MFCD00017845
IUPAC Name:
1-(4-bromophenyl)butan-1-one
InChI:
InChI=1S/C10H11BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3
InChI Key:
HOIDKJFWEVIJAT-UHFFFAOYSA-N
SMILES:
CCCC(=O)c1ccc(cc1)Br
EC Number:
225-632-6
NSC Number:
76558
Properties
Complexity:
148
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.999g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.101g/mol
Monoisotopic Mass:
225.999g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| 1-(4-Bromo-phen-yl)-2-ethyl-sulfinyl-2-(phenyl-selan-yl)ethanone monohydrate. | Acta crystallographica. Section E, Structure reports online 20110501 |
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