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3160-40-5 | 4-(4-Chlorophenyl);but-3-en-2-one
CAS No: 3160-40-5 Catalog No: AG003L6X MDL No:MFCD00018790
Product Description
Catalog Number:
AG003L6X
Chemical Name:
4-(4-Chlorophenyl);but-3-en-2-one
CAS Number:
3160-40-5
Molecular Formula:
C10H9ClO
Molecular Weight:
180.6309
MDL Number:
MFCD00018790
IUPAC Name:
(E)-4-(4-chlorophenyl)but-3-en-2-one
InChI:
InChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+
InChI Key:
UUKRKWJGNHNTRG-NSCUHMNNSA-N
SMILES:
CC(=O)/C=C/c1ccc(cc1)Cl
EC Number:
221-610-5
Properties
Complexity:
178
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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