CAS 63927-23-1 5-Bromo-8-nitroisoquinoline (HCID 816983)

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Basic information

CAS: 63927-23-1
Standard SMILES: O=[N+]([O-])c1ccc(Br)c2ccncc12
InChIKey: ULGOLOXWHJEZNZ-UHFFFAOYSA-N
Molecular formula: C9H5BrN2O2
Average molar mass: 253.05 g/mol
Monoisotopic mass: 251.9534395

Names & identifiers

Preferred name: 5-Bromo-8-nitroisoquinoline
IUPAC: 5-bromo-8-nitroisoquinoline
English name: 5-Bromo-8-nitroisoquinoline
Molecular formula: C9H5BrN2O2
Molecular weight: 253.05

Names & synonyms

5-Bromo-8-nitroisoquinoline63927-23-1DTXSID80355722RefChem:301989DTXCID50306781804-292-85-Bromo-8-nitro-isoquinolineMFCD020912275-bromo-8-(nitro)isoquinolineCS-W008435NCGC00342614-01SY002217

Show more names

5-BroMo-8-nitroisoquinolilne5-Bromo-8-nitroisoquinoline >5-Bromo-8-nitroisoquinoline 90%5-Bromo-8-nitroisoquinoline ISO 9001：2015 REACH

B4163EN300-09137SR-01000050577SR-01000050577-1Z55993019Isoquinoline, 5-bromo-8-nitro-FT-0602282SCHEMBL246756

Database identifiers

CAS: 63927-23-1
PubChem CID: 816983
DTXSID: DTXSID80355722
EC Number: 804-292-8
Nikkaji: J2.150.286C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 58.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 231

Physicochemical properties

Melting point: 136 · 136-140 °C
Boiling point: 386.9 · 386.9±27.0 °C(Predicted)
Density: 1.747 · 1.747±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 2 · 2+-.0.36(Predicted)
color: Light yellow to Yellow to Orange
InChI: 1S/C9H5BrN2O2/c10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h1-5H
InChIKey: ULGOLOXWHJEZNZ-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(Br)c2ccncc12
CAS DataBase Reference: 63927 · 63927-23-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H318

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

Safety data

wgk: 3
ridadr: UN 2811
hs_code: 2933499090
risk_code: 25-37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: T
safety_code: 26-39-45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301-H315-H318
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2
Precautionary statements: P280-P301+P310+P330-P302+P352-P305+P351+P338+P310

Chemistry & industry

Applications · 1 item

Uses5-Bromo-8-nitroisoquinoline is mainly used as an intermediate in organic synthesis and pharmaceutical chemistry, and can be used in the synthesis of drug molecules, pesticides, and dyes. In organic synthesis transformations, the bromine atom in 5-bromo-8-nitroisoquinoline can undergo debromination and hydrochemical oxidation under palladium and hydrogen conditions; in addition, the nitrogen atom on the isoquinoline ring can be oxidized to nitrogen oxides under the action of appropriate oxidizing agents.