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23138-64-9 | Ethanone, 1-(3-isocyanatophenyl)-
CAS No: 23138-64-9 Catalog No: AG002MB3 MDL No:MFCD00013866
Product Description
Catalog Number:
AG002MB3
Chemical Name:
Ethanone, 1-(3-isocyanatophenyl)-
CAS Number:
23138-64-9
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
MDL Number:
MFCD00013866
IUPAC Name:
1-(3-isocyanatophenyl)ethanone
InChI:
InChI=1S/C9H7NO2/c1-7(12)8-3-2-4-9(5-8)10-6-11/h2-5H,1H3
InChI Key:
JASTZOAHAWBRLM-UHFFFAOYSA-N
SMILES:
O=C=Nc1cccc(c1)C(=O)C
NSC Number:
223087
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.048g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
161.16g/mol
Monoisotopic Mass:
161.048g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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