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15954-52-6 | Benzenepropanoic acid, β-butyl-4-chloro-
CAS No: 15954-52-6 Catalog No: AG001R66 MDL No:
Product Description
Catalog Number:
AG001R66
Chemical Name:
Benzenepropanoic acid, β-butyl-4-chloro-
CAS Number:
15954-52-6
Molecular Formula:
C13H17ClO2
Molecular Weight:
240.7259
IUPAC Name:
3-(4-chlorophenyl)heptanoic acid
InChI:
InChI=1S/C13H17ClO2/c1-2-3-4-11(9-13(15)16)10-5-7-12(14)8-6-10/h5-8,11H,2-4,9H2,1H3,(H,15,16)
InChI Key:
JWIVLQXWNSDPMJ-UHFFFAOYSA-N
SMILES:
CCCCC(c1ccc(cc1)Cl)CC(=O)O
NSC Number:
157483
Properties
Complexity:
210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.092g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
240.727g/mol
Monoisotopic Mass:
240.092g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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