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22516-99-0 | 3-(4-hydroxy-3-methylphenyl)propanenitrile
CAS No: 22516-99-0 Catalog No: AG01EMDE MDL No:MFCD00053074
Product Description
Catalog Number:
AG01EMDE
Chemical Name:
3-(4-hydroxy-3-methylphenyl)propanenitrile
CAS Number:
22516-99-0
Molecular Formula:
C10H11NO
Molecular Weight:
161.2004
MDL Number:
MFCD00053074
IUPAC Name:
3-(4-hydroxy-3-methylphenyl)propanenitrile
InChI:
InChI=1S/C10H11NO/c1-8-7-9(3-2-6-11)4-5-10(8)12/h4-5,7,12H,2-3H2,1H3
InChI Key:
HJZKXUMPVHDEBH-UHFFFAOYSA-N
SMILES:
N#CCCc1ccc(c(c1)C)O
Properties
Complexity:
182
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.084g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
161.204g/mol
Monoisotopic Mass:
161.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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