2-(Benzylamino)benzonitrile
Basic information
- CAS
5589-62-8- Standard SMILES
N#Cc1ccccc1NCc1ccccc1- InChIKey
JNNJQGFCEMZAQR-UHFFFAOYSA-N- Molecular formula
- C14H12N2
- Average molar mass
- 208.26 g/mol
- Monoisotopic mass
- 208.10004839
Names & identifiers
- Preferred name
- 2-(Benzylamino)benzonitrile
- IUPAC
- 2-(benzylamino)benzonitrile
- English name
- 2-(benzylamino)benzonitrile
- Molecular formula
- C14H12N2
- Molecular weight
- 208.26
Names & synonyms
2-(benzylamino)benzonitrileDTXSID40315029RefChem:459744DTXCID30266152670-006-15589-62-8MFCD00512083MLS000093686SMR0000293042-[benzylamino]benzenecarbonitrileNSC291289N-benzylanthranilonitrile
Show more names
2-[(Phenylmethyl)amino]benzonitrileBenzonitrile, 2-[(phenylmethyl)amino]-
ChemDiv2_0028822-(Benzylamino);benzonitrilecid_324787SCHEMBL3475619SCHEMBL4845453CHEMBL1499033BDBM73325JNNJQGFCEMZAQR-UHFFFAOYSA-N
Database identifiers
- CAS
5589-62-8- PubChem CID
- 324787
- DTXSID
DTXSID40315029- ChEMBL
CHEMBL1499033- EC Number
- 670-006-1
- Nikkaji
- J1.867.459I
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 35.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 117.5 · 117.5-118 °C
- Boiling point
- 381.8 · 381.8±25.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1.49 · 1.49±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS09,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H335-H400-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P273-P391-P501
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS09,GHS05
- Hazard statements
- H318-H335-H400-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P273-P391-P501
Chemistry & industry
Applications
Uses2-(Benzylamino)benzonitrile is a general reagent used in the synthesis of 3,3-disubstituted oxindoles through Pd-catalyzed intramolecular
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Related reactions
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Compound notes
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