CAS 923022-40-6 6-Fluoro-7-bromoisoquinoline (HCID 53402964)

Substructure search Find similar structures

Basic information

CAS: 923022-40-6
Standard SMILES: Fc1cc2ccncc2cc1Br
InChIKey: ABZAYLFRWGIRDU-UHFFFAOYSA-N
Molecular formula: C9H5BrFN
Average molar mass: 226.04 g/mol
Monoisotopic mass: 224.95893948

Names & identifiers

Preferred name: 6-Fluoro-7-bromoisoquinoline
IUPAC: 7-bromo-6-fluoroisoquinoline
English name: 7-BROMO-6-FLUOROISOQUINOLINE
Molecular formula: C9H5BrFN
Molecular weight: 226.05

Names & synonyms

6-FLUORO-7-BROMOISOQUINOLINERefChem:543224837-346-47-Bromo-6-fluoroisoquinoline923022-40-6MFCD118463007-Bromo-6-fluoro-isoquinolineIsoquinoline, 7-bromo-6-fluoro-6-Fluoro-7-bromo-isoquinolineSCHEMBL1571950DTXSID10695087ABZAYLFRWGIRDU-UHFFFAOYSA-N

Show more names

AKOS016014064AS-37806DA-35758SY023347CS-0171524EN300-383975F303091Z1269149653

Database identifiers

CAS: 923022-40-6
PubChem CID: 53402964
DTXSID: DTXSID10695087
EC Number: 837-346-4

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Physicochemical properties

Boiling point: 311.8 · 311.8±22.0 °C(Predicted)
Density: 1.647 · 1.647±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.5 · 4.50±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

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, 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

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501