2-(2-(Benzyloxy)-5-(tert-butyl)phenyl)-2-methylpropanenitrile
Basic information
- CAS
1246213-27-3- Standard SMILES
CC(C)(C)c1ccc(OCc2ccccc2)c(C(C)(C)C#N)c1- InChIKey
OQNXXSOKIYYHPZ-UHFFFAOYSA-N- Molecular formula
- C21H25NO
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.19361442
Names & identifiers
- Preferred name
- 2-(2-(Benzyloxy)-5-(tert-butyl)phenyl)-2-methylpropanenitrile
- IUPAC
- 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile
- English name
- Benzeneacetonitrile, 5-(1,1-diMethylethyl)-α,α-diMethyl-2-(phenylMethoxy)-
- Molecular formula
- C21H25NO
- Molecular weight
- 307.43
Names & synonyms
2-(2-(Benzyloxy)-5-(tert-butyl)phenyl)-2-methylpropanenitrileRefChem:453071896-919-71246213-27-32-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile2-(2-(benzyloxy)-5-tert-butylphenyl)-2-methylpropanenitrileMFCD26393887Benzeneacetonitrile, 5-(1,1-diMethylethyl)-alpha,alpha-diMethyl-2-(phenylMethoxy)-2-[2-(Benzyloxy)-5-tert-butylphenyl]-2-methylpropanenitrileOQNXXSOKIYYHPZ-UHFFFAOYSA-NSCHEMBL769632DTXSID10732340
Show more names
Benzeneacetonitrile, 5-(1,1-diMethylethyl)-α,α-diMethyl-2-(phenylMethoxy)-
AKOS016012791DS-5529CS-0060879F506062-(2-benzyloxy-5-tert-butyl-phenyl)-2-methyl-propanenitrile
Database identifiers
- CAS
1246213-27-3- PubChem CID
- 59544151
- DTXSID
DTXSID10732340- EC Number
- 896-919-7
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 419
Physicochemical properties
- Boiling point
- 430.6 · 430.6±45.0 °C(Predicted)
- Density
- 1.021 · 1.021±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Suppliers
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Related reactions
7 records
Compound notes
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