| CAS Number | 902093-98-5 |
| Catalog Number | AG019LO2 |
| Chemical Name | 2-(2-Methylpropoxy)benzonitrile |
| IUPAC Name | 2-(2-methylpropoxy)benzonitrile |
| InChI | InChI=1S/C11H13NO/c1-9(2)8-13-11-6-4-3-5-10(11)7-12/h3-6,9H,8H2,1-2H3 |
| InChI Key | XFQVUWGQZLJGJQ-UHFFFAOYSA-N |
| MDL Number | MFCD09945868 |
| Molecular Formula | C11H13NO |
| Molecular Weight | 175.227 |
| SMILES | CC(COC1=C(C#N)C=CC=C1)C |
| Synonyms | 2-isobutoxybenzonitrile,
2-(2-methylpropoxy)benzonitrile,
902093-98-5,
AC1Q1PS2,
SCHEMBL1667585,
CTK7C8839,
XFQVUWGQZLJGJQ-UHFFFAOYSA-N,
Benzonitrile, 2-(2-methylpropoxy)-,
ZINC19507427,
AKOS000190619,
MCULE-9746342732,
NE14670,
EN300-31927,
Z51119314,
|
| Complexity | 192 |
| 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 | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 175.231g/mol |
| Monoisotopic Mass | 175.1g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number