4-Bromoisoquinoline
Properties
- Molecular formula
- C9H6BrN
- Molar mass
- 208.06 g/mol
- Exact mass
- 206.9684 Da
- Melting point
- 41.5 °C
- Boiling point
- 282.5 °C
- logP
- 3.00Crippen estimate
- Polar surface area
- 12.9 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation97.9% of notifiers
Aggregated from 47 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
1532-97-4SMILES
Brc1cncc2ccccc12InChIKey
SCRBSGZBTHKAHU-UHFFFAOYSA-NInChI
InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
3 names
- Isoquinoline, 4-bromo-
- NSC 56333
- 4-Isoquinolinyl bromide
Work with 4-Bromoisoquinoline
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-Bromonaphthalene90-11-956 % similar
4-Isoquinolinamine23687-25-452 % similar
4-Fluoroisoquinoline394-67-252 % similar
4-Isoquinolineboronic acid192182-56-247 % similar
Isoquinoline-4-carbaldehyde22960-16-347 % similar
8-Bromoisoquinoline63927-22-045 % similar
9-Bromophenanthrene573-17-145 % similar
2,2'-Dibromo-1,1'-binaphthyl74866-28-745 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.