Benzonitrile, 3-((butylamino)methyl)-
Basic information
- CAS
90390-00-4- Standard SMILES
CCCCNCc1cccc(C#N)c1- InChIKey
NRMAIIDKOGFGEJ-UHFFFAOYSA-N- Molecular formula
- C12H16N2
- Average molar mass
- 188.27 g/mol
- Monoisotopic mass
- 188.13134852
Names & identifiers
- Preferred name
- Benzonitrile, 3-((butylamino)methyl)-
- IUPAC
- 3-(butylaminomethyl)benzonitrile
Names & synonyms
90390-00-43-[(BUTYLAMINO)METHYL]BENZONITRILEBenzonitrile, 3-((butylamino)methyl)-3-((Butylamino)methyl)benzonitrileDTXSID00238129Benzonitrile, 3-[(butylamino)methyl]-RefChem:566205DTXCID70160620998-914-63-(butylaminomethyl)benzonitrileSCHEMBL3266433CHEMBL1182986
Show more names
QDA39000AKOS000234873CS-0246442EN300-32764G2410790389-66-5
Database identifiers
- CAS
90390-00-4- PubChem CID
- 457598
- DTXSID
DTXSID00238129- ChEMBL
CHEMBL1182986- EC Number
- 998-914-6
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 35.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 192
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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