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1020998-92-8 | 3-Fluoro-4-iso-pentoxybenzoic acid
CAS No: 1020998-92-8 Catalog No: AG01FE18 MDL No:
Product Description
Catalog Number:
AG01FE18
Chemical Name:
3-Fluoro-4-iso-pentoxybenzoic acid
CAS Number:
1020998-92-8
Molecular Formula:
C12H15FO3
Molecular Weight:
226.2441
IUPAC Name:
3-fluoro-4-(3-methylbutoxy)benzoic acid
InChI:
InChI=1S/C12H15FO3/c1-8(2)5-6-16-11-4-3-9(12(14)15)7-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChI Key:
NDZRYHDFFUPLTH-UHFFFAOYSA-N
SMILES:
CC(CCOc1ccc(cc1F)C(=O)O)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:
226.101g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.247g/mol
Monoisotopic Mass:
226.101g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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