Isoquinoline

C9H7NCAS 119-65-3129.16 g/mol

Open in Covalent MOL file
N

Properties

Molecular formula
C9H7N
Molar mass
129.16 g/mol
Exact mass
129.0578 Da
Density
1.099 g/mL (at 20 °C)
Melting point
26.47 °C
Boiling point
243.2 °C
logP
2.23Crippen estimate
Polar surface area
12.9 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 1,677 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+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, P501

Identifiers

CAS number
119-65-3
SMILES
c1ccc2cnccc2c1
InChIKey
AWJUIBRHMBBTKR-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

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Names and synonyms

6 names
  • Benzo[c]pyridine
  • 2-Azanaphthalene
  • 2-Benzazine
  • Benzopyridine
  • β-Quinoline
  • NSC 3395

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 119-65-3. Each row opens the sheet with its composition and PDF.

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Work with Isoquinoline

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,6-Naphthyridine253-72-552 % similar Phthalazine253-52-150 % similar 6-Aminoisoquinoline23687-26-548 % similar 5-Bromoisoquinoline34784-04-848 % similar 6-Bromoisoquinoline34784-05-948 % similar 8-Chloroisoquinoline34784-07-148 % similar 6-Methylisoquinoline42398-73-248 % similar 5-Chloroisoquinoline5430-45-548 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cinnamonitrile1885-38-7 Cinnamonitrile4360-47-8 Quinoline91-22-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia