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1911-94-0 | 1-Butanone, 3-imino-1-phenyl-
CAS No: 1911-94-0 Catalog No: AG002F1L MDL No:
Product Description
Catalog Number:
AG002F1L
Chemical Name:
1-Butanone, 3-imino-1-phenyl-
CAS Number:
1911-94-0
Molecular Formula:
C10H11NO
Molecular Weight:
161.2004
IUPAC Name:
3-imino-1-phenylbutan-1-one
InChI:
InChI=1S/C10H11NO/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3
InChI Key:
OLWROYKZQAIZRX-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)CC(=N)C
Properties
Complexity:
180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.084g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
161.204g/mol
Monoisotopic Mass:
161.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Vibrational assignment, structure and intramolecular hydrogen bond study of 3-amino-1-phenyl-2-buten-1-one. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20060301 |
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