7-Bromo-1,2,3,4-tetrahydroisoquinoline

C₉H₁₀BrNCAS 17680-55-6212.09 g/mol

Open in Covalent MOL file

Aryl halide Secondary amine

Properties

Molecular formula: C₉H₁₀BrN
Molar mass: 212.09 g/mol
Exact mass: 210.9997 Da
logP: 2.09Crippen estimate
Polar surface area: 12.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

17680-55-6

SMILES

Brc1ccc2c(c1)CNCC2

InChIKey

OYODEQFZAJVROF-UHFFFAOYSA-N

InChI

InChI=1S/C9H10BrN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2

Weigh it out

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

Names and synonyms

1 names

Isoquinoline, 7-bromo-1,2,3,4-tetrahydro-

Work with 7-Bromo-1,2,3,4-tetrahydroisoquinoline

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

7-Bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride220247-73-4Salt

Similar compounds

6-Bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride215798-19-977 % similar 5-Bromo-2,3-dihydro-1H-isoindole hydrochloride919346-89-763 % similar 3-Bromobicyclo[4.2.0]octa-1,3,5-triene1073-39-859 % similar 5-Bromoindoline22190-33-653 % similar Tetrahydroisoquinoline91-21-452 % similar 1,2,3,4-Tetrahydroisoquinolin-6-ol14446-24-352 % similar 7-Trifluoromethyl-1,2,3,4-tetrahydro-isoquinoline hydrochloride220247-87-047 % similar 1,2,3,4-Tetrahydro-7-nitroisoquinoline42923-79-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-1,2,3,4-tetrahydroquinoline114744-50-2 7-Bromo-1,2,3,4-tetrahydroquinoline114744-51-3 6-Bromo-1,2,3,4-tetrahydroquinoline22190-35-8 6-Bromo-1,2,3,4-tetrahydroisoquinoline226942-29-6 8-Bromo-1,2,3,4-tetrahydroisoquinoline75416-51-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook