4-(5-Propyl-1,3-dioxan-2-yl)benzonitrile
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Basic information
- CAS
74240-64-5- Standard SMILES
CCCC1COC(c2ccc(C#N)cc2)OC1- InChIKey
GQPFCPRCGONDNN-UHFFFAOYSA-N- Molecular formula
- C14H17NO2
- Average molar mass
- 231.29 g/mol
- Monoisotopic mass
- 231.12592879
Names & identifiers
- Preferred name
- 4-(5-Propyl-1,3-dioxan-2-yl)benzonitrile
- IUPAC
- 4-(5-propyl-1,3-dioxan-2-yl)benzonitrile
- English name
- TRANS-4-(5-PROPYL-1,3-DIOXAN-2-YL)BENZONITRILE
- Molecular formula
- C14H17NO2
- Molecular weight
- 231.29
Names & synonyms
80285-16-14-(5-Propyl-1,3-dioxan-2-yl)benzonitrileEINECS 279-441-8DTXSID901001145RefChem:97295DTXCID201034565279-441-82-(4-Cyanophenyl)-5-n-propyl-1,3-dioxane74240-64-5Benzonitrile, 4-(trans-5-propyl-1,3-dioxan-2-yl)-trans-4-(5-Propyl-1,3-dioxan-2-yl)benzonitrile4-(5-propyl-1,3-dioxan-2-yl)benzenecarbonitrile
Show more names
2013PDX-3ZLI-19064-(5α-Propyl-1,3-dioxane-2β-yl)benzonitrileTRANS-2-(4-CYANOPHENYL)-5-N-PROPYL-1,3-DIOXANE4-(5-propyl-1,3-dioxan-2-yl)-, trans-Benzonitrile
EINECS 277-786-94-[(2r,5r)-5-propyl-1,3-dioxan-2-yl]benzonitrileSCHEMBL1934042SCHEMBL1934043Benzonitrile, 4-(5-propyl-1,3-dioxan-2-yl)-, trans-DTXSID50887782HMS1580B04MFCD00799426
Database identifiers
- CAS
74240-64-5、80285-16-1- PubChem CID
- 173265
- DTXSID
DTXSID901001145- EC Number
- 277-786-9、279-441-8
- Nikkaji
- J201.479C、J320.257G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 267
Physicochemical properties
- Boiling point
- 366.296 · 366.296±37.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.103 · 1.103±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- EPA Substance Registry System
- 4 · Benzonitrile, 4-(trans-5-propyl-1,3-dioxan-2-yl)- (74240-64-5)
- TSCA
- TSCA listed
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 4-(trans-5-propyl-1,3-dioxan-2-yl)-: ACTIVE
Related reactions
1 records
Compound notes
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