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68432-92-8 | Methyl 3-(cyanomethyl)benzoate
CAS No: 68432-92-8 Catalog No: AG0036MT MDL No:MFCD07783720
Product Description
Catalog Number:
AG0036MT
Chemical Name:
Methyl 3-(cyanomethyl)benzoate
CAS Number:
68432-92-8
Molecular Formula:
C10H9NO2
Molecular Weight:
175.1840
MDL Number:
MFCD07783720
IUPAC Name:
methyl 3-(cyanomethyl)benzoate
InChI:
InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-3-8(7-9)5-6-11/h2-4,7H,5H2,1H3
InChI Key:
XSNUGLQVCGENEM-UHFFFAOYSA-N
SMILES:
N#CCc1cccc(c1)C(=O)OC
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.063g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
175.187g/mol
Monoisotopic Mass:
175.063g/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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