4-Phenyl-4-piperidinecarboxaldehyde
Basic information
- CAS
6952-94-9- Standard SMILES
O=CC1(c2ccccc2)CCNCC1- InChIKey
XCENPWBBAXQVCG-UHFFFAOYSA-N- Molecular formula
- C12H15NO
- Average molar mass
- 189.25 g/mol
- Monoisotopic mass
- 189.1153641
Names & identifiers
- Preferred name
- 4-Phenyl-4-piperidinecarboxaldehyde
- IUPAC
- 4-phenylpiperidine-4-carbaldehyde
- English name
- 4-Phenyl-4-piperidinecarboxaldehyde
- Molecular formula
- C12H15NO
- Molecular weight
- 189.25
Names & synonyms
4-Phenylpiperidine-4-carbaldehyde4-Phenyl-4-piperidinecarboxaldehyde6952-94-94-Piperidinecarboxaldehyde, 4-phenyl-B1Q6HX2F69NSC-70851EINECS 230-133-1NSC 708514-Fenil-4-formilpiperidina [Italian]4-Fenil-4-formilpiperidinaBRN 1529043NSC70851
Show more names
2723i.s.4-Phenyl-4-piperidinecarbaldehyde4-phenyl-4-piperidinecarboxaldehyd
2723 I.S.UNII-B1Q6HX2F69SCHEMBL5635581SCHEMBL8326963DTXSID60219777XCENPWBBAXQVCG-UHFFFAOYSA-NISONIPECOTALDEHYDE, 4-PHENYL-AKOS006274298
Database identifiers
- CAS
6952-94-9- PubChem CID
- 81397
- DTXSID
DTXSID60219777- UNII
- B1Q6HX2F69
- EC Number
- 230-133-1
- Nikkaji
- J77.365D
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Boiling point
- 324.52 °C · 324.52°C (rough estimate)
- Density
- 1.0356 · 1.0356 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- pka
- 9 · 9+-.0.10(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 Q6HX2F69 · B1Q6HX2F69
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H319
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: 40mg/kg
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, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Toxicity
- LD50 intraperitoneal in mouse: 40mg/kg
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H319
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P305+P351+P338-P337+P313P
Suppliers
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Related reactions
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Compound notes
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