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Home > Bromides > 1261653-43-3
1261653-43-3 | Benzoic acid, 3-broMo-2-cyano-, Methyl ester
CAS No: 1261653-43-3 Catalog No: AG000RXR MDL No:MFCD18398740
Product Description
Catalog Number:
AG000RXR
Chemical Name:
Benzoic acid, 3-broMo-2-cyano-, Methyl ester
CAS Number:
1261653-43-3
Molecular Formula:
C9H6BrNO2
Molecular Weight:
240.0534
MDL Number:
MFCD18398740
IUPAC Name:
methyl 3-bromo-2-cyanobenzoate
InChI:
InChI=1S/C9H6BrNO2/c1-13-9(12)6-3-2-4-8(10)7(6)5-11/h2-4H,1H3
InChI Key:
JTKBWUQNFHIFIW-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1C#N)Br
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:
2.2
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