| CAS Number | 1110502-49-2 |
| Catalog Number | AG00HBSR(AGN-PC-0WNOCC) |
| Chemical Name | 5-Bromo-2-fluoro-3-methylbenzonitrile |
| IUPAC Name | 5-bromo-2-fluoro-3-methylbenzonitrile |
| InChI | InChI=1S/C8H5BrFN/c1-5-2-7(9)3-6(4-11)8(5)10/h2-3H,1H3 |
| InChI Key | XPWCPSYTQVBPSU-UHFFFAOYSA-N |
| MDL Number | MFCD25955533 |
| Molecular Formula | C8H5BrFN |
| Molecular Weight | 214.0344 |
| SMILES | N#CC1=CC(Br)=CC(C)=C1F |
| Synonyms | 5-bromo-2-fluoro-3-methylbenzonitrile,
1110502-49-2,
SCHEMBL14321234,
XPWCPSYTQVBPSU-UHFFFAOYSA-N,
MFCD25955533,
ZINC75847047,
FCH2411784,
5-Bromo-2-fluoro-3-methyl-benzonitrile,
AK173490,
PC402052,
Benzonitrile, 5-bromo-2-fluoro-3-methyl-,
L-1161,
|
| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 212.959g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 214.037g/mol |
| Monoisotopic Mass | 212.959g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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 2810
|
Certificate of Analysis
Lot Number