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68827-40-7 | 1H-Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-(phenylmethyl)-
CAS No: 68827-40-7 Catalog No: AG005NZ7 MDL No:MFCD03988754
Product Description
Catalog Number:
AG005NZ7
Chemical Name:
1H-Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-(phenylmethyl)-
CAS Number:
68827-40-7
Molecular Formula:
C12H11ClN2O
Molecular Weight:
234.6815
MDL Number:
MFCD03988754
IUPAC Name:
1-benzyl-5-chloro-3-methylpyrazole-4-carbaldehyde
InChI:
InChI=1S/C12H11ClN2O/c1-9-11(8-16)12(13)15(14-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChI Key:
SCAUOTJMDXPTOZ-UHFFFAOYSA-N
SMILES:
O=Cc1c(C)nn(c1Cl)Cc1ccccc1
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.056g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
234.683g/mol
Monoisotopic Mass:
234.056g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
34.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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