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27613-34-9 | Benzonitrile, 3-formyl-2-methyl-
CAS No: 27613-34-9 Catalog No: AG002U84 MDL No:
Product Description
Catalog Number:
AG002U84
Chemical Name:
Benzonitrile, 3-formyl-2-methyl-
CAS Number:
27613-34-9
Molecular Formula:
C9H7NO
Molecular Weight:
145.1580
IUPAC Name:
3-formyl-2-methylbenzonitrile
InChI:
InChI=1S/C9H7NO/c1-7-8(5-10)3-2-4-9(7)6-11/h2-4,6H,1H3
InChI Key:
XHNQNEOHJOFRCZ-UHFFFAOYSA-N
SMILES:
O=Cc1cccc(c1C)C#N
Properties
Complexity:
191
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
145.053g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
145.161g/mol
Monoisotopic Mass:
145.053g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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