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188813-07-2 | Benzoic acid, 3-bromo-5-iodo-, methyl ester
CAS No: 188813-07-2 Catalog No: AG002HCF MDL No:MFCD00673016
Product Description
Catalog Number:
AG002HCF
Chemical Name:
Benzoic acid, 3-bromo-5-iodo-, methyl ester
CAS Number:
188813-07-2
Molecular Formula:
C8H6BrIO2
Molecular Weight:
340.9405
MDL Number:
MFCD00673016
IUPAC Name:
methyl 3-bromo-5-iodobenzoate
InChI:
InChI=1S/C8H6BrIO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChI Key:
WUSQONUPNHFBOU-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Br)cc(c1)I
EC Number:
606-153-5
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.86g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.942g/mol
Monoisotopic Mass:
339.86g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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