3,4-Dimethylbenzoic acid; Nitrile
AlkaPlorer ID: AK022764
Synonym: 3,4-Dimethylbenzonitrile, 4-Cyano-1,2-dimethylbenzene
IUPAC Name: 3,4-dimethylbenzonitrile
Structure
SMILES: CC1=CC=C(C#N)C=C1C
InChI: InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3
InChIKey: OWISXYQFTOYGRO-UHFFFAOYSA-N
Reference
PubChem CID: 89884
CAS: 22884-95-3
SuperNatural Ⅲ: SN0276939
NPASS: NPC110264
COCONUT: CNP0181583
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Actinidia polygama | Actinidia | Actinidiaceae | Ericales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 131.178
TPSA？: 23.79
MolLogP？: 2.17512
Number of H-Donors: 0
Number of H-Acceptors: 1
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | Mus musculus | LD50 | 300.0 | mg.kg-1 | 10.1021/jm00207a013 |
| Rattus norvegicus | Rattus norvegicus | Activity | 25.0 | % | 10.1021/jm00207a013 |