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23233-33-2 | Benzoic acid, 3-bromo-4-fluoro-, ethyl ester
CAS No: 23233-33-2 Catalog No: AG002MMC MDL No:MFCD06204378
Product Description
Catalog Number:
AG002MMC
Chemical Name:
Benzoic acid, 3-bromo-4-fluoro-, ethyl ester
CAS Number:
23233-33-2
Molecular Formula:
C9H8BrFO2
Molecular Weight:
247.0610
MDL Number:
MFCD06204378
IUPAC Name:
ethyl 3-bromo-4-fluorobenzoate
InChI:
InChI=1S/C9H8BrFO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3
InChI Key:
FDVAAQDTTZNHKG-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(c(c1)Br)F
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:
2.9
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