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Home > Bromides > 1805501-44-3
1805501-44-3 | Benzoic acid, 5-bromo-3-fluoro-2-methyl-, methyl ester
CAS No: 1805501-44-3 Catalog No: AG00223V MDL No:MFCD28739729
Product Description
Catalog Number:
AG00223V
Chemical Name:
Benzoic acid, 5-bromo-3-fluoro-2-methyl-, methyl ester
CAS Number:
1805501-44-3
Molecular Formula:
C9H8BrFO2
Molecular Weight:
247.0610
MDL Number:
MFCD28739729
IUPAC Name:
methyl 5-bromo-3-fluoro-2-methylbenzoate
InChI:
InChI=1S/C9H8BrFO2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,1-2H3
InChI Key:
BIVRALFYMUTHBC-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Br)cc(c1C)F
Properties
Complexity:
198
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:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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