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76469-88-0 | Methyl 4-(cyanomethyl)benzoate
CAS No: 76469-88-0 Catalog No: AG003574 MDL No:MFCD00060695
Product Description
Catalog Number:
AG003574
Chemical Name:
Methyl 4-(cyanomethyl)benzoate
CAS Number:
76469-88-0
Molecular Formula:
C10H9NO2
Molecular Weight:
175.1840
MDL Number:
MFCD00060695
IUPAC Name:
methyl 4-(cyanomethyl)benzoate
InChI:
InChI=1S/C10H9NO2/c1-13-10(12)9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3
InChI Key:
XRZGMNGGCZTNGE-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(cc1)C(=O)OC
EC Number:
616-338-2
Properties
Complexity:
220
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
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