| CAS Number | 1379779-22-2 |
| Catalog Number | AG0017RL(AGN-PC-0WCY3E) |
| Chemical Name | 5-Bromo-2-hydroxy-4-methoxybenzonitrile |
| IUPAC Name | 5-bromo-2-hydroxy-4-methoxybenzonitrile |
| InChI | InChI=1S/C8H6BrNO2/c1-12-8-3-7(11)5(4-10)2-6(8)9/h2-3,11H,1H3 |
| InChI Key | UCBVLFPUDKPKAC-UHFFFAOYSA-N |
| MDL Number | MFCD22574026 |
| Molecular Formula | C8H6BrNO2 |
| Molecular Weight | 228.0427 |
| SMILES | N#CC1=CC(Br)=C(OC)C=C1O |
| Synonyms | 5-BROMO-2-HYDROXY-4-METHOXYBENZONITRILE,
1379779-22-2,
Benzonitrile, 5-bromo-2-hydroxy-4-methoxy-,
SCHEMBL15074290,
MFCD22574026,
ZINC91692051,
FCH2294118,
AS-38415,
AX8266952,
FT-0758683,
X-2106,
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| Complexity | 201 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 226.958g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.045g/mol |
| Monoisotopic Mass | 226.958g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 53.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number