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22991-05-5 | Benzenebutanoic acid, 3-chloro-
CAS No: 22991-05-5 Catalog No: AG002LT6 MDL No:MFCD06810458
Product Description
Catalog Number:
AG002LT6
Chemical Name:
Benzenebutanoic acid, 3-chloro-
CAS Number:
22991-05-5
Molecular Formula:
C10H11ClO2
Molecular Weight:
198.6461
MDL Number:
MFCD06810458
IUPAC Name:
4-(3-chlorophenyl)butanoic acid
InChI:
InChI=1S/C10H11ClO2/c11-9-5-1-3-8(7-9)4-2-6-10(12)13/h1,3,5,7H,2,4,6H2,(H,12,13)
InChI Key:
UKSCUPNTXJMPCO-UHFFFAOYSA-N
SMILES:
OC(=O)CCCc1cccc(c1)Cl
Properties
Complexity:
170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.045g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
198.646g/mol
Monoisotopic Mass:
198.045g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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