Basic information
- CAS
204078-86-4- Standard SMILES
CC(C)CNc1ccccc1C#N- InChIKey
VVPNLPFXYUZQSI-UHFFFAOYSA-N- Molecular formula
- C11H14N2
- Average molar mass
- 174.24 g/mol
- Monoisotopic mass
- 174.11569846
Names & identifiers
- Preferred name
- 2-(Isobutylamino)benzonitrile
- IUPAC
- 2-(2-methylpropylamino)benzonitrile
- English name
- 2-(IsobutylaMino)benzonitrile
- Molecular formula
- C11H14N2
- Molecular weight
- 174.24
Names & synonyms
2-(Isobutylamino)benzonitrile204078-86-42-(2-Methylpropylamino)benzonitrileMFCD111446352-[(2-Methylpropyl)amino]benzonitrileSCHEMBL7526017DTXSID20632625VVPNLPFXYUZQSI-UHFFFAOYSA-NAKOS000235761BS-24995CS-0449704Benzonitrile, 2-[(2-methylpropyl)amino]-
Database identifiers
- CAS
204078-86-4- PubChem CID
- 23293003
- DTXSID
DTXSID20632625- Nikkaji
- J3.495.930G
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 35.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Boiling point
- 310.7 · 310.7±25.0 °C(Predicted)
- Density
- 1 · 1.00±0.1 g/cm3(Predicted)
- pka
- 2.31 · 2.31±0.20(Predicted)
- HS Code
- 2926907090 · 2926907090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2926907090
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
Related reactions
2 records
Compound notes
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