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Home > Fluorides > 127562-80-5
127562-80-5 | Benzoic acid, 2-fluoro-4-hydroxy-, 1-methylheptyl ester
CAS No: 127562-80-5 Catalog No: AG000X68 MDL No:
Product Description
Catalog Number:
AG000X68
Chemical Name:
Benzoic acid, 2-fluoro-4-hydroxy-, 1-methylheptyl ester
CAS Number:
127562-80-5
Molecular Formula:
C15H21FO3
Molecular Weight:
268.3238
IUPAC Name:
octan-2-yl 2-fluoro-4-hydroxybenzoate
InChI:
InChI=1S/C15H21FO3/c1-3-4-5-6-7-11(2)19-15(18)13-9-8-12(17)10-14(13)16/h8-11,17H,3-7H2,1-2H3
InChI Key:
HPXRODIQSWVJGZ-UHFFFAOYSA-N
SMILES:
CCCCCCC(OC(=O)c1ccc(cc1F)O)C
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.147g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
268.328g/mol
Monoisotopic Mass:
268.147g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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