| CAS Number | 112904-78-6 |
| Catalog Number | AG01BAOT(AGN-PC-0A9BDP) |
| Chemical Name | 5-Methoxychroman-3-carboxylic acid |
| IUPAC Name | 5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid |
| InChI | InChI=1S/C11H12O4/c1-14-9-3-2-4-10-8(9)5-7(6-15-10)11(12)13/h2-4,7H,5-6H2,1H3,(H,12,13) |
| InChI Key | XMGAJGALUQJCQE-UHFFFAOYSA-N |
| MDL Number | MFCD18711521 |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.2106 |
| SMILES | O=C(C1COC2=C(C(OC)=CC=C2)C1)O |
| Synonyms | 5-methoxychroman-3-carboxylic Acid,
112904-78-6,
5-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid,
SCHEMBL8124168,
SCHEMBL8489616,
XMGAJGALUQJCQE-UHFFFAOYSA-N,
MFCD18711521,
AKOS022649305,
AK203563,
CID11117257,
3187-51-7,
|
| Complexity | 241 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 208.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 208.213g/mol |
| Monoisotopic Mass | 208.074g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number