| CAS Number | 1434128-50-3 |
| Catalog Number | AG003RJY(AGN-PC-0WADO4) |
| Chemical Name | Methyl 1-benzyl-5-bromopyrazole-3-carboxylate |
| IUPAC Name | methyl 1-benzyl-5-bromopyrazole-3-carboxylate |
| InChI | InChI=1S/C12H11BrN2O2/c1-17-12(16)10-7-11(13)15(14-10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3 |
| InChI Key | POFVKPQKDSYBEY-UHFFFAOYSA-N |
| MDL Number | MFCD24842550 |
| Molecular Formula | C12H11BrN2O2 |
| Molecular Weight | 295.1319 |
| SMILES | COC(=O)C1=NN(CC2=CC=CC=C2)C(Br)=C1 |
| Synonyms | Methyl 1-Benzyl-5-bromopyrazole-3-carboxylate,
1434128-50-3,
KS-00000DQV,
6888AJ,
MFCD24842550,
ZINC95725462,
AKOS025404362,
FCH2896626,
TRA-0204011,
AS-32055,
SY024364,
Methyl1-Benzyl-5-bromopyrazole-3-carboxylate,
Z-3502,
MFCD24842550 (97+%),
C12H11BrN2O2,
|
| Complexity | 269 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 294g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 295.136g/mol |
| Monoisotopic Mass | 294g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
6.1
|
|
Hazard statements
|
H301-H311-H331
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
|
|
UN Code
|
UN 2811
|
Certificate of Analysis
Lot Number