N-(Alpha-allylbenzyl)aniline
Basic information
- CAS
66489-79-0- Standard SMILES
C=CCC(Nc1ccccc1)c1ccccc1- InChIKey
ANACTCJTOPAQMB-UHFFFAOYSA-N- Molecular formula
- C16H17N
- Average molar mass
- 223.31 g/mol
- Monoisotopic mass
- 223.13609955
Names & identifiers
- Preferred name
- N-(Alpha-allylbenzyl)aniline
- IUPAC
- N-(1-phenylbut-3-enyl)aniline
- English name
- N-(alpha-Allylbenzyl)aniline
- Molecular formula
- C16H17N
- Molecular weight
- 223.31
Names & synonyms
N-(alpha-Allylbenzyl)aniline66489-79-0RefChem:828306661-025-6N-(1-phenylbut-3-en-1-yl)anilinePhenyl-(1-phenyl-but-3-enyl)-amineN-(1-phenyl-3-butenyl)anilineN-(1-phenylbut-3-enyl)anilineSCHEMBL14457019AKOS024324715Benzenemethanamine, N-phenyl-α-2-propen-1-yl-
Database identifiers
- CAS
66489-79-0- PubChem CID
- 478545
- EC Number
- 661-025-6
- Nikkaji
- J743.148A
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 212
Physicochemical properties
- Boiling point
- 146 · 146-148 °C(Press: 2.9 Torr)
- Density
- 1.0224 g/cm3 · 1.0224 g/cm3
- pka
- 4.13 · 4.13±0.50(Predicted)
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P391-P501
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
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H410
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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