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13179-01-6 | 2H-1-Benzopyran-2-one, 8-benzoyl-3,4-dichloro-6-methyl-
CAS No: 13179-01-6 Catalog No: AG000ZR1 MDL No:
Product Description
Catalog Number:
AG000ZR1
Chemical Name:
2H-1-Benzopyran-2-one, 8-benzoyl-3,4-dichloro-6-methyl-
CAS Number:
13179-01-6
Molecular Formula:
C17H10Cl2O3
Molecular Weight:
333.1655
IUPAC Name:
8-benzoyl-3,4-dichloro-6-methylchromen-2-one
InChI:
InChI=1S/C17H10Cl2O3/c1-9-7-11-13(18)14(19)17(21)22-16(11)12(8-9)15(20)10-5-3-2-4-6-10/h2-8H,1H3
InChI Key:
IEWYKVVZNJHTEE-UHFFFAOYSA-N
SMILES:
Cc1cc(C(=O)c2ccccc2)c2c(c1)c(Cl)c(c(=O)o2)Cl
NSC Number:
97656
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.001g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.164g/mol
Monoisotopic Mass:
332.001g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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