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1417462-41-9 | 5-(3-Chloro-2-methylphenyl)-5-oxovaleric acid
CAS No: 1417462-41-9 Catalog No: AG01FACN MDL No:
Product Description
Catalog Number:
AG01FACN
Chemical Name:
5-(3-Chloro-2-methylphenyl)-5-oxovaleric acid
CAS Number:
1417462-41-9
Molecular Formula:
C12H13ClO3
Molecular Weight:
240.6828
IUPAC Name:
5-(3-chloro-2-methylphenyl)-5-oxopentanoic acid
InChI:
InChI=1S/C12H13ClO3/c1-8-9(4-2-5-10(8)13)11(14)6-3-7-12(15)16/h2,4-5H,3,6-7H2,1H3,(H,15,16)
InChI Key:
MQJYUEKZNWBSDU-UHFFFAOYSA-N
SMILES:
Cc1c(cccc1Cl)C(=O)CCCC(=O)O
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.055g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
240.683g/mol
Monoisotopic Mass:
240.055g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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