| CAS Number | 1027997-04-1 |
| Catalog Number | AG01A1G3 |
| Chemical Name | 5-Amino-2-isopropoxybenzonitrile |
| IUPAC Name | 5-amino-2-propan-2-yloxybenzonitrile |
| InChI | InChI=1S/C10H12N2O/c1-7(2)13-10-4-3-9(12)5-8(10)6-11/h3-5,7H,12H2,1-2H3 |
| InChI Key | XJSKJJZBZSWZGV-UHFFFAOYSA-N |
| MDL Number | MFCD14607512 |
| Molecular Formula | C10H12N2O |
| Molecular Weight | 176.2151 |
| SMILES | N#CC1=CC(N)=CC=C1OC(C)C |
| Synonyms | 5-amino-2-(propan-2-yloxy)benzonitrile,
1027997-04-1,
ZINC40887411,
AKOS010520871,
MCULE-6488696167,
NE24566,
AM806895,
A1-00946,
5-amino-2-isopropoxybenzonitrile,
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| Complexity | 206 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 176.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.219g/mol |
| Monoisotopic Mass | 176.095g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 59A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number