| CAS Number | 1314987-34-2 |
| Catalog Number | AG000WBT(AGN-PC-0WCYX2) |
| Chemical Name | Benzoic acid, 2-amino-5-bromo-4-fluoro-, methyl ester |
| IUPAC Name | methyl 2-amino-5-bromo-4-fluorobenzoate |
| InChI | InChI=1S/C8H7BrFNO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,11H2,1H3 |
| InChI Key | KCEZKHRRFNEJGO-UHFFFAOYSA-N |
| MDL Number | MFCD09951812 |
| Molecular Formula | C8H7BrFNO2 |
| Molecular Weight | 248.0491 |
| SMILES | O=C(OC)C1=CC(Br)=C(F)C=C1N |
| Synonyms | methyl 2-amino-5-bromo-4-fluorobenzoate,
1314987-34-2,
2-Amino-5-bromo-4-fluoro-benzoic acid methyl ester,
Benzoic acid, 2-amino-5-bromo-4-fluoro-, methyl ester,
methyl2-amino-5-bromo-4-fluorobenzoate,
SCHEMBL14358540,
KCEZKHRRFNEJGO-UHFFFAOYSA-N,
MFCD09951812,
ZINC74938087,
AKOS027339746,
NE28659,
QC-9692,
DA-12418,
FT-0723455,
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| Complexity | 203 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246.964g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.051g/mol |
| Monoisotopic Mass | 246.964g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 52.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H315-H319-H335
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Packing Group
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Precautionary statements
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P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
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UN Code
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Certificate of Analysis
Lot Number