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165111-46-6 | Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester
CAS No: 165111-46-6 Catalog No: AG001V8T MDL No:MFCD09864855
Product Description
Catalog Number:
AG001V8T
Chemical Name:
Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester
CAS Number:
165111-46-6
Molecular Formula:
C10H8BrNO2
Molecular Weight:
254.0800
MDL Number:
MFCD09864855
IUPAC Name:
methyl 2-(bromomethyl)-4-cyanobenzoate
InChI:
InChI=1S/C10H8BrNO2/c1-14-10(13)9-3-2-7(6-12)4-8(9)5-11/h2-4H,5H2,1H3
InChI Key:
QMLVCVLSZNSKJM-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1CBr)C#N
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:
2.1
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