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1018-47-9,MFCD00683109
Catalog No.:AA0005IW
1018-47-9 | 6-(Chloromethyl)benzo[de]isochromen-1(3H)-one
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1g
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Technical Information
Catalog Number:
AA0005IW
Chemical Name:
6-(Chloromethyl)benzo[de]isochromen-1(3H)-one
CAS Number:
1018-47-9
Molecular Formula:
C13H9ClO2
Molecular Weight:
232.6624
MDL Number:
MFCD00683109
IUPAC Name:
8-(chloromethyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
InChI:
InChI=1S/C13H9ClO2/c14-6-8-4-5-9-7-16-13(15)11-3-1-2-10(8)12(9)11/h1-5H,6-7H2
InChI Key:
RUKIAFYRUHSJCQ-UHFFFAOYSA-N
SMILES:
ClCc1ccc2c3c1cccc3C(=O)OC2
Properties
Computed Properties
 
Complexity:
292  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.029g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.663g/mol
Monoisotopic Mass:
232.029g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3  

Synonyms
 
1018-47-9 
6-(CHLOROMETHYL)-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE 
AJ-59969 
W-7476 
6-(Chloromethyl)-1H,3H-naphtho[1,8-cd]pyran-1-one 
1H,3H-Naphtho[1,8-cd]pyran-1-one, 6-(chloromethyl)- 
8-(chloromethyl)-3-oxatricyclo[7.3.1.0?,??]trideca-1(12),5(13),6,8,10-pentaen-2-one 
6-chloromethyl-3H-benzo[de]isochromen-1-one 
6-(Chloromethyl)benzo[de]isochromen-1(3H)-one 
CTK4A0313 
DTXSID90611548 
ZX-CM015557 
MFCD00683109 
ZINC11691566 
AKOS003617494 
MCULE-2922420560 
Literature
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