Basic information
- CAS
40751-59-5- Standard SMILES
CC(C)c1cccc(C#N)c1- InChIKey
LWYFMTMRWRGREZ-UHFFFAOYSA-N- Molecular formula
- C10H11N
- Average molar mass
- 145.2 g/mol
- Monoisotopic mass
- 145.08914935
Names & identifiers
- Preferred name
- 3-(Propan-2-yl)benzonitrile
- IUPAC
- 3-propan-2-ylbenzonitrile
Names & synonyms
3-(propan-2-yl)benzonitrile40751-59-53-propan-2-ylbenzonitrile3-isopropyl-benzonitrileNSC87351m-isopropylbenzonitrileNCIOpen2_001032SCHEMBL104898SCHEMBL8797937SCHEMBL8896553SCHEMBL11504942SCHEMBL11808658
Show more names
SCHEMBL16950987SCHEMBL16959032SCHEMBL31855867DTXSID50961172LWYFMTMRWRGREZ-UHFFFAOYSA-NNSC-87351EN300-140944G86594
Database identifiers
- CAS
40751-59-5- PubChem CID
- 258440
- DTXSID
DTXSID50961172- Nikkaji
- J647.207I
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Related reactions
6 records
Compound notes
Loading…