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128577-47-9 | Benzoic acid, 4-(bromomethyl)-3-fluoro-, methyl ester
CAS No: 128577-47-9 Catalog No: AG000Y7K MDL No:MFCD00273345
Product Description
Catalog Number:
AG000Y7K
Chemical Name:
Benzoic acid, 4-(bromomethyl)-3-fluoro-, methyl ester
CAS Number:
128577-47-9
Molecular Formula:
C9H8BrFO2
Molecular Weight:
247.0610
MDL Number:
MFCD00273345
IUPAC Name:
methyl 4-(bromomethyl)-3-fluorobenzoate
InChI:
InChI=1S/C9H8BrFO2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4H,5H2,1H3
InChI Key:
OJBQAHZJVDWSFD-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)F)CBr
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.969g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.063g/mol
Monoisotopic Mass:
245.969g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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