| CAS Number | 77802-22-3 |
| Catalog Number | AG008ODJ(AGN-PC-0JTE3T) |
| Chemical Name | Benzonitrile, 4-(1-hydroxy-1-methylethyl)- |
| IUPAC Name | 4-(2-hydroxypropan-2-yl)benzonitrile |
| InChI | InChI=1S/C10H11NO/c1-10(2,12)9-5-3-8(7-11)4-6-9/h3-6,12H,1-2H3 |
| InChI Key | FJDCEKDPEOIGEJ-UHFFFAOYSA-N |
| MDL Number | MFCD00096234 |
| Molecular Formula | C10H11NO |
| Molecular Weight | 161.2004 |
| SMILES | N#Cc1ccc(cc1)C(O)(C)C |
| Synonyms | 4-(2-hydroxypropan-2-yl)benzonitrile,
77802-22-3,
2-(4-Cyanophenyl)-2-propanol,
Benzonitrile, 4-(1-hydroxy-1-methylethyl)-,
FJDCEKDPEOIGEJ-UHFFFAOYSA-N,
4-(1-Hydroxy-1-methylethyl)benzonitrile,
4-(1-hydroxy-1-methyl-ethyl)-benzonitrile,
AC1LBV5W,
SCHEMBL379565,
CTK2G6059,
DTXSID60343405,
ZINC401998,
AKOS017910442,
NE45098,
4-(1-Hydroxy-1-methylethyl)benzonitrile #,
4-(2-hydroxypropan-2-yl)benzenecarbonitrile,
FT-0721255,
CID589557,
ACN-042005,
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| Complexity | 193 |
| 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 | 1 |
| Topological Polar Surface Area | 44A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number