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20766-37-4 | 3-Buten-2-one, 4-(2-chlorophenyl)-
CAS No: 20766-37-4 Catalog No: AG002J6G MDL No:MFCD00084971
Product Description
Catalog Number:
AG002J6G
Chemical Name:
3-Buten-2-one, 4-(2-chlorophenyl)-
CAS Number:
20766-37-4
Molecular Formula:
C10H9ClO
Molecular Weight:
180.6309
MDL Number:
MFCD00084971
IUPAC Name:
(E)-4-(2-chlorophenyl)but-3-en-2-one
InChI:
InChI=1S/C10H9ClO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3/b7-6+
InChI Key:
FHDSETHROOWFCQ-VOTSOKGWSA-N
SMILES:
CC(=O)C=Cc1ccccc1Cl
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
180.034g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.631g/mol
Monoisotopic Mass:
180.034g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Quantum chemical- and 3-D-QSAR (CoMFA) studies of benzalacetones and 1,1,1-trifluoro-4-phenyl-3-buten-2-ones. | Bioorganic & medicinal chemistry letters 20020902 |
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