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17564-64-6 | 1H-Isoindole-1,3(2H)-dione, 2-(chloromethyl)-
CAS No: 17564-64-6 Catalog No: AG00213L MDL No:MFCD00005898
Product Description
Catalog Number:
AG00213L
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 2-(chloromethyl)-
CAS Number:
17564-64-6
Molecular Formula:
C9H6ClNO2
Molecular Weight:
195.6024
MDL Number:
MFCD00005898
IUPAC Name:
2-(chloromethyl)isoindole-1,3-dione
InChI:
InChI=1S/C9H6ClNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2
InChI Key:
JKGLRGGCGUQNEX-UHFFFAOYSA-N
SMILES:
ClCN1C(=O)c2c(C1=O)cccc2
EC Number:
241-541-4
UNII:
N45CYY145E
NSC Number:
29558
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
195.009g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
195.602g/mol
Monoisotopic Mass:
195.009g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Density functional theory, comparative vibrational spectroscopic studies, NBO, HOMO-LUMO analyses and thermodynamic functions of N-(bromomethyl)phthalimide and N-(chloromethyl)phthalimide. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120601 |
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