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27613-33-8 | Benzonitrile, 2-formyl-5-methyl-
CAS No: 27613-33-8 Catalog No: AG002U85 MDL No:MFCD18394293
Product Description
Catalog Number:
AG002U85
Chemical Name:
Benzonitrile, 2-formyl-5-methyl-
CAS Number:
27613-33-8
Molecular Formula:
C9H7NO
Molecular Weight:
145.1580
MDL Number:
MFCD18394293
IUPAC Name:
2-formyl-5-methylbenzonitrile
InChI:
InChI=1S/C9H7NO/c1-7-2-3-8(6-11)9(4-7)5-10/h2-4,6H,1H3
InChI Key:
HQENAWFYEWLGTH-UHFFFAOYSA-N
SMILES:
N#Cc1cc(C)ccc1C=O
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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