| CAS Number | 731802-25-8 |
| Catalog Number | AG019IO2 |
| Chemical Name | 3-(Isopropoxymethyl)-1-benzofuran-2-carboxylic acid |
| IUPAC Name | 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid |
| InChI | InChI=1S/C13H14O4/c1-8(2)16-7-10-9-5-3-4-6-11(9)17-12(10)13(14)15/h3-6,8H,7H2,1-2H3,(H,14,15) |
| InChI Key | IREYPHPPAJDVHT-UHFFFAOYSA-N |
| MDL Number | MFCD04627327 |
| Molecular Formula | C13H14O4 |
| Molecular Weight | 234.2479 |
| SMILES | CC(OCC1C2=C(C=CC=C2)OC=1C(O)=O)C |
| Synonyms | 3-[(propan-2-yloxy)methyl]-1-benzofuran-2-carboxylic acid,
731802-25-8,
3-(isopropoxymethyl)-1-benzofuran-2-carboxylic acid,
AC1MNEMI,
AC1Q1QRN,
CTK6B1033,
ZINC3886894,
AKOS000117130,
MCULE-5440608253,
NE41819,
EN300-07264,
SR-01000048032,
SR-01000048032-1,
Z56950519,
3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid,
CID3302763,
3-(propan-2-yloxymethyl)benzofuran-2-carboxylic Acid,
|
| Complexity | 277 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.251g/mol |
| Monoisotopic Mass | 234.089g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 59.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number