| CAS Number | 1094298-96-0 |
| Catalog Number | AG01A9JP |
| Chemical Name | 3-[(3-cyanophenoxy)methyl]furan-2-carboxylic acid |
| IUPAC Name | 3-[(3-cyanophenoxy)methyl]furan-2-carboxylic acid |
| InChI | InChI=1S/C13H9NO4/c14-7-9-2-1-3-11(6-9)18-8-10-4-5-17-12(10)13(15)16/h1-6H,8H2,(H,15,16) |
| InChI Key | VDDBJFOSFGMLPO-UHFFFAOYSA-N |
| MDL Number | MFCD11543928 |
| Molecular Formula | C13H9NO4 |
| Molecular Weight | 243.2149 |
| SMILES | OC(C1=C(COC2=CC(C#N)=CC=C2)C=CO1)=O |
| Synonyms | 3-(3-cyanophenoxymethyl)furan-2-carboxylic acid,
1094298-96-0,
AC1Q72A2,
ZINC36926476,
AKOS009330519,
MCULE-8726514995,
NE32495,
EN300-65274,
3-[(3-cyanophenoxy)methyl]furan-2-carboxylic acid,
Z1259161874,
|
| Complexity | 348 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 243.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.218g/mol |
| Monoisotopic Mass | 243.053g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 83.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number