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453566-15-9 | Methyl 3-bromo-5-cyanobenzoate
CAS No: 453566-15-9 Catalog No: AG003RRH MDL No:MFCD16620379
Product Description
Catalog Number:
AG003RRH
Chemical Name:
Methyl 3-bromo-5-cyanobenzoate
CAS Number:
453566-15-9
Molecular Formula:
C9H6BrNO2
Molecular Weight:
240.0534
MDL Number:
MFCD16620379
IUPAC Name:
methyl 3-bromo-5-cyanobenzoate
InChI:
InChI=1S/C9H6BrNO2/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-4H,1H3
InChI Key:
DNNTVDNUUQKALF-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Br)cc(c1)C#N
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.958g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
240.056g/mol
Monoisotopic Mass:
238.958g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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