| CAS Number | 948015-61-0 |
| Catalog Number | AG00IIJR(AGN-PC-0WCYMR) |
| Chemical Name | (3-BROMOBENZYL)-CYANOACETIC ACID |
| IUPAC Name | 3-(3-bromophenyl)-2-cyanopropanoic acid |
| InChI | InChI=1S/C10H8BrNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4H2,(H,13,14) |
| InChI Key | VIIKMPDZOKMEJL-UHFFFAOYSA-N |
| MDL Number | MFCD09800398 |
| Molecular Formula | C10H8BrNO2 |
| Molecular Weight | 254.0800 |
| SMILES | BrC1C=CC=C(C=1)CC(C#N)C(O)=O |
| Synonyms | (3-bromobenzyl)-cyanoacetic acid,
948015-61-0,
3-(3-Bromophenyl)-2-cyanopropanoic acid,
3-(3-Bromophenyl)-2-cyanopropionic Acid,
(3-Bromobenzyl)cyanoacetic acid,
MFCD09800398,
(3-Bromo-benzyl)-cyano-acetic acid,
FCH1393352,
AS-36526,
SY047919,
AX8266686,
DB-016398,
MFCD09800398 (95%),
X-1547,
19829-32-4,
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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 | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.083g/mol |
| Monoisotopic Mass | 252.974g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 61.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
Lot Number