| CAS Number | 1220973-98-7 |
| Catalog Number | AG01FFRA(AGN-PC-3H4ABK) |
| Chemical Name | 3-cyano-4-propoxybenzoic acid |
| IUPAC Name | 3-cyano-4-propoxybenzoic acid |
| InChI | InChI=1S/C11H11NO3/c1-2-5-15-10-4-3-8(11(13)14)6-9(10)7-12/h3-4,6H,2,5H2,1H3,(H,13,14) |
| InChI Key | RTCVLCCTDCZTLE-UHFFFAOYSA-N |
| MDL Number | MFCD24485277 |
| Molecular Formula | C11H11NO3 |
| Molecular Weight | 205.2099 |
| SMILES | C(#N)C=1C=C(C(=O)O)C=CC1OCCC |
| Synonyms | 3-Cyano-4-n-propoxybenzoic acid,
1220973-98-7,
SCHEMBL177429,
RTCVLCCTDCZTLE-UHFFFAOYSA-N,
3-cyano-4-propoxybenzoic acid,
|
| Complexity | 268 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 205.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.213g/mol |
| Monoisotopic Mass | 205.074g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 70.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number