| CAS Number | 170856-67-4 |
| Catalog Number | AG00HZI2(AGN-PC-0N6P3G) |
| Chemical Name | Ethyl 2-(6-bromoisochroman-1-yl)acetate |
| IUPAC Name | ethyl 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)acetate |
| InChI | InChI=1S/C13H15BrO3/c1-2-16-13(15)8-12-11-4-3-10(14)7-9(11)5-6-17-12/h3-4,7,12H,2,5-6,8H2,1H3 |
| InChI Key | OSJMOLOCTDMTNC-UHFFFAOYSA-N |
| MDL Number | MFCD28991745 |
| Molecular Formula | C13H15BrO3 |
| Molecular Weight | 299.1604 |
| SMILES | O=C(OCC)CC1OCCC2=C1C=CC(Br)=C2 |
| Synonyms | 170856-67-4,
Ethyl 2-(6-bromoisochroman-1-yl)acetate,
(6-Bromo-isochroman-1-yl)-acetic acid ethyl ester,
SCHEMBL5098858,
ethyl 2-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)acetate,
OSJMOLOCTDMTNC-UHFFFAOYSA-N,
MFCD28991745,
AKOS027255522,
ethyl (6-bromoisochroman-1-yl)acetate,
CS-0037619,
ethyl (6-bromo-3,4-dihydro-1H-2-benzopyran-1-yl)acetate,
1H-2-Benzopyran-1-acetic acid, 6-bromo-3,4-dihydro-, ethyl ester,
2-(6-Bromo-3,4-dihydro-1H-2-benzopyran-1-yl)acetic acid ethyl ester,
CID10566032,
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| Complexity | 269 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 298.02g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 299.164g/mol |
| Monoisotopic Mass | 298.02g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
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