| CAS Number | 895579-16-5 |
| Catalog Number | AG00IFRL(AGN-PC-0WP1U3) |
| Chemical Name | Methyl 2-(3-bromophenyl)-2-cyanoacetate |
| IUPAC Name | methyl 2-(3-bromophenyl)-2-cyanoacetate |
| InChI | InChI=1S/C10H8BrNO2/c1-14-10(13)9(6-12)7-3-2-4-8(11)5-7/h2-5,9H,1H3 |
| InChI Key | AZNZNBAMGQKRKI-UHFFFAOYSA-N |
| MDL Number | MFCD19329147 |
| Molecular Formula | C10H8BrNO2 |
| Molecular Weight | 254.0800 |
| SMILES | BrC=1C=C(C=CC1)C(C(=O)OC)C#N |
| Synonyms | Methyl 2-(3-bromophenyl)-2-cyanoacetate,
895579-16-5,
SCHEMBL17798440,
AKOS017551332,
3-Bromophenylcyanoacetic acid methyl ester,
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| Complexity | 258 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.974g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.083g/mol |
| Monoisotopic Mass | 252.974g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 50.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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