| CAS Number | 118255-97-3 |
| Catalog Number | AG01ANF6(AGN-PC-0PBOAG) |
| Chemical Name | 3-(3-Bromophenyl)-2,2-dimethylpropanenitrile |
| IUPAC Name | 3-(3-bromophenyl)-2,2-dimethylpropanenitrile |
| InChI | InChI=1S/C11H12BrN/c1-11(2,8-13)7-9-4-3-5-10(12)6-9/h3-6H,7H2,1-2H3 |
| InChI Key | CXDWYUIJXIRXKO-UHFFFAOYSA-N |
| MDL Number | MFCD21196971 |
| Molecular Formula | C11H12BrN |
| Molecular Weight | 238.1237 |
| SMILES | CC(C#N)(CC1=CC(Br)=CC=C1)C |
| Synonyms | 3-(3-bromophenyl)-2,2-dimethylpropanenitrile,
118255-97-3,
SCHEMBL235472,
CXDWYUIJXIRXKO-UHFFFAOYSA-N,
ZINC38237265,
AKOS014713648,
FCH4727511,
BBV-39894031,
EN300-227383,
F2147-6172,
Z2234185621,
CID11096646,
3-(3-bromophenyl)-2,2-dimethyl-propanenitrile,
|
| Complexity | 213 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 237.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.128g/mol |
| Monoisotopic Mass | 237.015g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number