4-Phenylazepane
Basic information
- CAS
73252-01-4- Standard SMILES
c1ccc(C2CCCNCC2)cc1- InChIKey
AHKQOPMYYACTFC-UHFFFAOYSA-N- Molecular formula
- C12H17N
- Average molar mass
- 175.27 g/mol
- Monoisotopic mass
- 175.13609955
Overview
See also: 4-Phenylazepane hydrochloride (annotation moved to).
Names & identifiers
- Preferred name
- 4-Phenylazepane
- IUPAC
- 4-phenylazepane
- English name
- 4-Phenyl-azepane HCl
- Molecular formula
- C12H17N
- Molecular weight
- 175.27
Names & synonyms
4-PhenylazepaneDTXSID00993988NSC 400455RefChem:526392DTXCID70142102873252-01-44-PHENYL-AZEPANEMFCD08060059NSC4004551H-Azepine, hexahydro-4-phenyl-, (4S)-4-phenyl-perhydro-azepineSCHEMBL694970
Show more names
44-phenylazepaneCHEMBRDG-BB 41000194-Phenyl-azepane HCl4-PHENYLHEXAMETHYLENEIMINE4-Phenylazepanehydrochloride4-phenylazepane(SALTDATA: HCl)1H-Azepine, hexahydro-4-phenyl-
F2184-0219orb3026169SCHEMBL1366490SCHEMBL2300489AHKQOPMYYACTFC-UHFFFAOYSA-N4-Phenylazepane hydrochloride (1:1)AKOS009493114SB38490
Database identifiers
- CAS
73252-01-4、7500-40-5- PubChem CID
- 436210
- DTXSID
DTXSID00993988
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- form
- solid
- InChI
- 1S/C12H17N.ClH/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12;/h1-3,5-6,12-13H,4,7-10H2;1H
- InChIKey
- AZUFAMJWMHXXST-UHFFFAOYSA-N
- SMILES
- [H]Cl.C1(C2CCNCCC2)=CC=CC=C1
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H412
- Precautionary statements
- 264 · P264-P270-P273-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36-51/53
- WGK Germany
- 3 · WGK 3
- HS Code
- 2933998090 · 2933998090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2
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 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933998090
- risk_code
- 22-36-51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319-H412
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2
- Precautionary statements
- P264-P270-P273-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501
Related reactions
2 records
Compound notes
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