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Home > Bromides > 1261483-68-4
1261483-68-4 | Benzoic acid, 3-bromo-2-cyano-, ethyl ester
CAS No: 1261483-68-4 Catalog No: AG000RSW MDL No:
Product Description
Catalog Number:
AG000RSW
Chemical Name:
Benzoic acid, 3-bromo-2-cyano-, ethyl ester
CAS Number:
1261483-68-4
Molecular Formula:
C10H8BrNO2
Molecular Weight:
254.0800
IUPAC Name:
ethyl 3-bromo-2-cyanobenzoate
InChI:
InChI=1S/C10H8BrNO2/c1-2-14-10(13)7-4-3-5-9(11)8(7)6-12/h3-5H,2H2,1H3
InChI Key:
HUYNTRQTQYSGEB-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cccc(c1C#N)Br
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.974g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.083g/mol
Monoisotopic Mass:
252.974g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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