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1094336-54-5 | 3-Chloro-6-iso-pentoxybenzoic acid
CAS No: 1094336-54-5 Catalog No: AG01FE1L MDL No:
Product Description
Catalog Number:
AG01FE1L
Chemical Name:
3-Chloro-6-iso-pentoxybenzoic acid
CAS Number:
1094336-54-5
Molecular Formula:
C12H15ClO3
Molecular Weight:
242.6987
IUPAC Name:
5-chloro-2-(3-methylbutoxy)benzoic acid
InChI:
InChI=1S/C12H15ClO3/c1-8(2)5-6-16-11-4-3-9(13)7-10(11)12(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChI Key:
LYIIAFFQSPLBBH-UHFFFAOYSA-N
SMILES:
CC(CCOc1ccc(cc1C(=O)O)Cl)C
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.071g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.699g/mol
Monoisotopic Mass:
242.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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