| CAS Number | 1261578-13-5 |
| Catalog Number | AG009W60(AGN-PC-0WALVX) |
| Chemical Name | (DL)-Isochroman-3-carboxylic acid |
| IUPAC Name | 3,4-dihydro-1H-isochromene-3-carboxylic acid |
| InChI | InChI=1S/C10H10O3/c11-10(12)9-5-7-3-1-2-4-8(7)6-13-9/h1-4,9H,5-6H2,(H,11,12) |
| InChI Key | VXXPDVSKXQEYHP-UHFFFAOYSA-N |
| MDL Number | MFCD18416383 |
| Molecular Formula | C10H10O3 |
| Molecular Weight | 178.1846 |
| SMILES | O=C(C2CC1=CC=CC=C1CO2)O |
| Synonyms | Isochroman-3-carboxylic acid,
1261578-13-5,
(DL)-Isochroman-3-carboxylic acid,
3,4-dihydro-1H-2-benzopyran-3-carboxylic acid,
(3S)-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid,
156468-91-6,
SCHEMBL8634605,
AKOS024627759,
MCULE-3383336742,
AB0171182,
L-4297,
F2147-1238,
|
| Complexity | 202 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.187g/mol |
| Monoisotopic Mass | 178.063g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
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UN Code
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\N
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Certificate of Analysis
Lot Number