| CAS Number | 934690-54-7 |
| Catalog Number | AG00IHMZ(AGN-PC-0WQYFR) |
| Chemical Name | METHYL 3-(4-CYANOPHENOXY)BENZOATE |
| IUPAC Name | methyl 3-(4-cyanophenoxy)benzoate |
| InChI | InChI=1S/C15H11NO3/c1-18-15(17)12-3-2-4-14(9-12)19-13-7-5-11(10-16)6-8-13/h2-9H,1H3 |
| InChI Key | JXLPEDHBTCUYLT-UHFFFAOYSA-N |
| MDL Number | MFCD11040483 |
| Molecular Formula | C15H11NO3 |
| Molecular Weight | 253.2527 |
| SMILES | C(#N)C1=CC=C(OC=2C=C(C(=O)OC)C=CC2)C=C1 |
| Synonyms | methyl 3-(4-cyanophenoxy)benzoate,
934690-54-7,
CHEMBL248828,
SCHEMBL13268611,
CTK7C8107,
JXLPEDHBTCUYLT-UHFFFAOYSA-N,
AR3191,
MFCD11040483,
ZINC28957189,
AKOS027334970,
AS-45545,
|
| Complexity | 352 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.257g/mol |
| Monoisotopic Mass | 253.074g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 59.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number