| CAS Number | 1159811-99-0 |
| Catalog Number | AG008XQR(AGN-PC-0WCRA7) |
| Chemical Name | 8-Bromo-3,4-dihydro-1(2H)-isoquinolinone |
| IUPAC Name | 8-bromo-3,4-dihydro-2H-isoquinolin-1-one |
| InChI | InChI=1S/C9H8BrNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-3H,4-5H2,(H,11,12) |
| InChI Key | KNOUCIUGFVUKRP-UHFFFAOYSA-N |
| MDL Number | MFCD12400935 |
| Molecular Formula | C9H8BrNO |
| Molecular Weight | 226.0699 |
| SMILES | O=C1NCCC2=C1C(Br)=CC=C2 |
| Synonyms | 8-Bromo-3,4-dihydroisoquinolin-1(2H)-one,
1159811-99-0,
DTXSID80635137,
2577AA,
MFCD12400935,
ZINC71494621,
AKOS016000883,
AB65453,
FCH1343254,
AS-30522,
BBV-40219361,
AJ-118089,
AX8250578,
4CH-002415,
C9H8BrNO,
|
| Complexity | 195 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 224.979g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 226.073g/mol |
| Monoisotopic Mass | 224.979g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 29.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
|
\N
|
|
Hazard statements
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H302-H315-H319-H332-H335
|
|
Packing Group
|
\N
|
|
Precautionary statements
|
P261-P280-P305+P351+P338
|
|
UN Code
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\N
|
Certificate of Analysis
Lot Number