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Home > Fluorides > 1027513-46-7
1027513-46-7 | Benzoic acid, 3-fluoro-4-iodo-, methyl ester
CAS No: 1027513-46-7 Catalog No: AG0008A1 MDL No:MFCD09800728
Product Description
Catalog Number:
AG0008A1
Chemical Name:
Benzoic acid, 3-fluoro-4-iodo-, methyl ester
CAS Number:
1027513-46-7
Molecular Formula:
C8H6FIO2
Molecular Weight:
280.0349
MDL Number:
MFCD09800728
IUPAC Name:
methyl 3-fluoro-4-iodobenzoate
InChI:
InChI=1S/C8H6FIO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3
InChI Key:
QLOABIRBPCIWKQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)F)I
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.94g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
280.037g/mol
Monoisotopic Mass:
279.94g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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