| CAS Number | 172167-22-5 |
| Catalog Number | AG00IZSO(AGN-PC-0WB0SI) |
| Chemical Name | 4-((2-Methylbenzyl)oxy)benzonitrile |
| IUPAC Name | 4-[(2-methylphenyl)methoxy]benzonitrile |
| InChI | InChI=1S/C15H13NO/c1-12-4-2-3-5-14(12)11-17-15-8-6-13(10-16)7-9-15/h2-9H,11H2,1H3 |
| InChI Key | OJVQYBIHEFZZEL-UHFFFAOYSA-N |
| MDL Number | MFCD05670108 |
| Molecular Formula | C15H13NO |
| Molecular Weight | 223.2698 |
| SMILES | O(C1(=CC=C(C#N)C=C1))CC2(=C(C=CC=C2)C) |
| Synonyms | 4-[(2-methylphenyl)methoxy]benzonitrile,
172167-22-5,
4-((2-Methylbenzyl)oxy)benzonitrile,
AC1MFV36,
KS-000027KO,
ZINC4829124,
AKOS000198708,
LH-0271,
MCULE-5157890560,
SR-01000296488,
SR-01000296488-1,
4-(2-Methyl-benzyloxy)-benzonitrile,
ZINC04829124,
CID2976201,
|
| Complexity | 272 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 223.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 223.275g/mol |
| Monoisotopic Mass | 223.1g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number