Basic information
- CAS
90389-98-3- Standard SMILES
CCCNCc1cccc(C#N)c1- InChIKey
GRMACXDNKJBCRA-UHFFFAOYSA-N- Molecular formula
- C11H14N2
- Average molar mass
- 174.24 g/mol
- Monoisotopic mass
- 174.11569846
Names & identifiers
- Preferred name
- Benzonitrile, 3-((propylamino)methyl)-
- IUPAC
- 3-(propylaminomethyl)benzonitrile
Names & synonyms
90389-98-33-((Propylamino)methyl)benzonitrileBenzonitrile, 3-((propylamino)methyl)-3-[(PROPYLAMINO)METHYL]BENZONITRILEDTXSID80238127Benzonitrile, 3-[(propylamino)methyl]-RefChem:566206DTXCID00160618976-331-83-(propylaminomethyl)benzonitrile3-[(PROPYLAMINO)METHYL]-BENZONITRILECHEMBL1178176
Show more names
NWB72889AKOS000176086CS-0305489EN300-3219890389-64-3
Database identifiers
- CAS
90389-98-3- PubChem CID
- 457597
- DTXSID
DTXSID80238127- ChEMBL
CHEMBL1178176- EC Number
- 976-331-8
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 35.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 180
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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