4-Bromo-1-chloroisoquinoline

HCID 459766CAS 66728-98-1

Substructure search Find similar structures

Basic information

Standard SMILES: Clc1ncc(Br)c2ccccc12
InChIKey: HRWILRGBDZGABZ-UHFFFAOYSA-N
Molecular formula: C9H5BrClN
Average molar mass: 242.5 g/mol
Monoisotopic mass: 240.92938894

Names & identifiers

Preferred name: 4-Bromo-1-chloroisoquinoline
IUPAC: 4-bromo-1-chloroisoquinoline
English name: 4-Bromo-1-chloroisoquinoline
Molecular formula: C9H5BrClN
Molecular weight: 242.5

Names & synonyms

4-Bromo-1-chloroisoquinoline66728-98-1DTXSID40332695RefChem:290472DTXCID302837884-bromo-1-chloro-isoquinoline1-chloro-4-bromoisoquinolineMFCD00234469Isoquinoline, 4-bromo-1-chloro-4-bromo-1 chloroisoquinoline1-chloro-4-bromo-isoquinolineSCHEMBL1396177

Show more names

4-Bromo-1-chloro-2-azanaphthalene4-BROMO-1-CHLOROISOQUINOLINE 66728-98-1

HRWILRGBDZGABZ-UHFFFAOHRWILRGBDZGABZ-UHFFFAOYSA-NCS-D1629AKOS015851332AC-7098MB01037DS-10523SY003964

Database identifiers

CAS: 66728-98-1
PubChem CID: 459766
DTXSID: DTXSID40332695
EC Number: 676-392-8
Nikkaji: J3.396.641E

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: 97 °C · 97 °C (decomp)
Boiling point: 328.8 · 328.8±22.0 °C(Predicted)
Density: 1.673 · 1.673±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -0.02 · -0.02±0.31(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C9H5BrClN/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
InChIKey: HRWILRGBDZGABZ-UHFFFAOYSA-N
SMILES: C1(Cl)C2=C(C=CC=C2)C(Br)=CN=1
CAS DataBase Reference: 66728 · 66728-98-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2933499090 · 2933499090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2933499090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Bromo-1-chloroisoquinoline is an isoquinoline derivative whose molecular structure contains substituents chlorine and bromine atoms at positions 1 and 4. The product can be used in metal-catalysed cross-coupling reactions and in the preparation of pharmaceuticals.