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114649-71-7 | Benzeneacetonitrile, 3-hydroxy-4-(1-methylethyl)-
CAS No: 114649-71-7 Catalog No: AG000EY6 MDL No:
Product Description
Catalog Number:
AG000EY6
Chemical Name:
Benzeneacetonitrile, 3-hydroxy-4-(1-methylethyl)-
CAS Number:
114649-71-7
Molecular Formula:
C11H13NO
Molecular Weight:
175.2270
IUPAC Name:
2-(3-hydroxy-4-propan-2-ylphenyl)acetonitrile
InChI:
InChI=1S/C11H13NO/c1-8(2)10-4-3-9(5-6-12)7-11(10)13/h3-4,7-8,13H,5H2,1-2H3
InChI Key:
IHYGDIHJTWHLKP-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(c(c1)O)C(C)C
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.1g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
175.231g/mol
Monoisotopic Mass:
175.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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