chempirical

Indole

C8H7NCAS 120-72-9117.15 g/mol

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NH

Properties

Molecular formula
C8H7N
Molar mass
117.15 g/mol
Exact mass
117.0578 Da
Density
1–6 g/mL (at 25 °C)
Melting point
52 °C
Boiling point
128–133 °C (at 28 Torr)
logP
2.17Crippen estimate
Polar surface area
15.8 Ų
H-bond donors / acceptors
1 / 0
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 1,996 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P316, P317, P321, P330, P361+P364, P405, P501

Identifiers

CAS number
120-72-9
SMILES
c1ccc2[nH]ccc2c1
InChIKey
SIKJAQJRHWYJAI-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

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Names and synonyms

7 names
  • 1H-Indole
  • 1-Azaindene
  • 1-Benzazole
  • 2,3-Benzopyrrole
  • Ketole
  • Benzo[b]pyrrole
  • NSC 1964

Reactions

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 120-72-9. Each row opens the sheet with its composition and PDF.

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Work with Indole

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

1H-Pyrrolo[2,3-c]pyridine271-29-446 % similar 1H-Pyrrolo[3,2-c]pyridine271-34-146 % similar 6-Methylindole3420-02-846 % similar 5-Methylindole614-96-046 % similar Indole-5-carbonitrile15861-24-245 % similar 1H-Indole-6-carbonitrile15861-36-645 % similar 5-Bromoindole10075-50-044 % similar 6-Iodo-1H-indole115666-47-244 % similar

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

Same formula

4-Methylbenzonitrile104-85-8 Benzyl cyanide140-29-4 4-Ethynylaniline14235-81-5 2-Methylbenzonitrile529-19-1 3-Ethynylaniline54060-30-9 3-Methylbenzonitrile620-22-4

Elsewhere

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