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129488-73-9 | Benzoic acid, 4-(1-cyano-1-methylethyl)-, methyl ester
CAS No: 129488-73-9 Catalog No: AG000Z6A MDL No:MFCD19694853
Product Description
Catalog Number:
AG000Z6A
Chemical Name:
Benzoic acid, 4-(1-cyano-1-methylethyl)-, methyl ester
CAS Number:
129488-73-9
Molecular Formula:
C12H13NO2
Molecular Weight:
203.2371
MDL Number:
MFCD19694853
IUPAC Name:
methyl 4-(2-cyanopropan-2-yl)benzoate
InChI:
InChI=1S/C12H13NO2/c1-12(2,8-13)10-6-4-9(5-7-10)11(14)15-3/h4-7H,1-3H3
InChI Key:
FIMMFBPABAIKED-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C(C#N)(C)C
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.095g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.241g/mol
Monoisotopic Mass:
203.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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