| CAS Number | 216965-51-4 |
| Catalog Number | AG00I47M(AGN-PC-0WD2C8) |
| Chemical Name | Methyl 3-bromo-4-propoxybenzoate |
| IUPAC Name | methyl 3-bromo-4-propoxybenzoate |
| InChI | InChI=1S/C11H13BrO3/c1-3-6-15-10-5-4-8(7-9(10)12)11(13)14-2/h4-5,7H,3,6H2,1-2H3 |
| InChI Key | YYRHDQVNPWMLTA-UHFFFAOYSA-N |
| MDL Number | MFCD06801019 |
| Molecular Formula | C11H13BrO3 |
| Molecular Weight | 273.1231 |
| SMILES | O=C(OC)C1=CC=C(OCCC)C(Br)=C1 |
| Synonyms | methyl 3-bromo-4-propoxybenzoate,
216965-51-4,
SCHEMBL6294921,
DTXSID30626752,
ZINC39951897,
AKOS005288893,
AJ-100977,
TC-067243,
Methyl3-bromo-4-propoxybenzoate,
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| Complexity | 208 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 272.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 273.126g/mol |
| Monoisotopic Mass | 272.005g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P280-P301+P312-P302+P352-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number