Octahydroisoindole

HCID 409979

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Basic information

CAS: 21850-12-4
Standard SMILES: C1CCC2CNCC2C1
InChIKey: ODSNARDHJFFSRH-UHFFFAOYSA-N
Molecular formula: C8H15N
Average molar mass: 125.21 g/mol
Monoisotopic mass: 125.12044948

Names & identifiers

Preferred name: Octahydroisoindole
IUPAC: 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
English name: cis-Octahydro-isoindole
Molecular formula: C8H15N
Molecular weight: 125.21

Names & synonyms

OctahydroisoindoleRefChem:855886810-717-8Octahydro-1H-isoindole21850-12-4Octahydro-isoindolecis-octahydro-isoindole1H-Isoindole, octahydro-perhydroisoindolecis-hexahydroisoindoline2,3,3a,4,5,6,7,7a-octahydro-1H-isoindoleMFCD03265253

Show more names

ctahydro-isoindoleOctahydro-1H-isoindoLCis- hexahydroisoindoleCis-octahydro-isoindolineCis-Hexahydroisoindoline 98%Octahydroisoindole, 10 mM in DMSO

SCHEMBL258635STK329072AS-13484Z1198161702cis-Octahydroisoindole HClcis-octahyd(3aS,7aR)-octahydro-1H-isoindoleBCP04297

Database identifiers

CAS: 21850-12-4
PubChem CID: 409979
DTXSID: DTXSID60944456
EC Number: 810-717-8

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 88.7

Physicochemical properties

Boiling point: 90 °C · 90 °C(Press: 14 Torr)
Density: 1.081 g/cm3 · 1.081 g/cm3
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 11.53 · 11.53±0.20(Predicted)
form: liquid
color: Yellow
CAS DataBase Reference: 21850 · 21850-12-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 271 · P271-P260-P280
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

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.