chempirical

Isoindoline

C8H9NCAS 496-12-8119.17 g/mol

Open in Covalent MOL file
NH
Secondary amine

Properties

Molecular formula
C8H9N
Molar mass
119.17 g/mol
Exact mass
119.0735 Da
Density
1.05 g/mL
Melting point
17 °C
Boiling point
126–127 °C (at 18 Torr)
logP
1.29Crippen estimate
Polar surface area
12.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 69 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
496-12-8
SMILES
c1ccc2c(c1)CNC2
InChIKey
GWVMLCQWXVFZCN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names
  • 1H-Isoindole, 2,3-dihydro-
  • 2,3-Dihydro-1H-isoindole
  • 2-Azaindan
  • 1,3-Dihydroisoindole
  • 1,3-Dihydro-2H-isoindole

Reactions

Work with Isoindoline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tetrahydroisoquinoline91-21-465 % similar 1,2,3,4-Tetrahydroisoquinoline hydrochloride14099-81-157 % similar Dibenzylamine103-49-153 % similar Tetralin119-64-250 % similar 2,3,4,5-Tetrahydro-1H-benzo(d)azepine4424-20-850 % similar Indane496-11-750 % similar 2,3,4,5-Tetrahydro-1H-1,4-benzodiazepine5946-39-450 % similar Bicyclo(4.1.0)hepta-1,3,5-triene4646-69-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Ethenyl-6-methylpyridine1122-70-9 2-Methyl-5-vinylpyridine140-76-1 4-Aminostyrene1520-21-4 3-Aminostyrene15411-43-5 Indoline496-15-1 6,7-Dihydro-5H-cyclopenta[b]pyridine533-37-9 Bicyclo[4.2.0]octa-1,3,5-trien-3-amine55716-66-0 N-(Phenylmethylene)methanamine622-29-7

Elsewhere

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