Basic information
- CAS
101288-51-1- Standard SMILES
N#CCC1(C#N)CCC(OCc2ccccc2)CC1- InChIKey
HFPFLOSHMDHCDL-UHFFFAOYSA-N- Molecular formula
- C16H18N2O
- Average molar mass
- 254.33 g/mol
- Monoisotopic mass
- 254.1419132
Names & identifiers
- Preferred name
- 4-Benzyloxy-1-cyano-1-cyclohexaneacetonitrile
- IUPAC
- 1-(cyanomethyl)-4-phenylmethoxycyclohexane-1-carbonitrile
Names & synonyms
4-BENZYLOXY-1-CYANO-1-CYCLOHEXANEACETONITRILERefChem:518509101288-51-1659-091-669857-51-8NSC3161354-(benzyloxy)-1-(cyanomethyl)cyclohexane-1-carbonitrileDTXSID50990124NSC316136AKOS024324978NSC-316135NSC-316136
Show more names
69857-52-9
Database identifiers
- CAS
101288-51-1、69857-51-8、69857-52-9- PubChem CID
- 330128
- DTXSID
DTXSID50990124- EC Number
- 659-091-6
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 56.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 372
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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