| CAS Number | 1164100-85-9 |
| Catalog Number | AG000CES(AGN-PC-0ALQU4) |
| Chemical Name | Boronic acid, B-(2-cyano-6-Methoxyphenyl)- |
| IUPAC Name | (2-cyano-6-methoxyphenyl)boronic acid |
| InChI | InChI=1S/C8H8BNO3/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-4,11-12H,1H3 |
| InChI Key | PWYMDXIGOJTJPG-UHFFFAOYSA-N |
| MDL Number | MFCD10696677 |
| Molecular Formula | C8H8BNO3 |
| Molecular Weight | 176.9650 |
| SMILES | OB(C1=C(OC)C=CC=C1C#N)O |
| Synonyms | 2-Cyano-6-methoxyphenylboronic Acid,
1164100-85-9,
(2-CYANO-6-METHOXYPHENYL)BORONIC ACID,
SCHEMBL4335270,
4720AJ,
AKOS006305067,
ZINC199026833,
AB57898,
SY031661,
Boronic acid, B-(2-cyano-6-methoxyphenyl)-,
MFCD10696677 (95%),
C8H8BNO3,
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| Complexity | 213 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 177.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.966g/mol |
| Monoisotopic Mass | 177.06g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 73.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number