5-Nitroisoquinoline

HCID 69085

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 607-32-9
Standard SMILES: O=[N+]([O-])c1cccc2cnccc12
InChIKey: PYGMPFQCCWBTJQ-UHFFFAOYSA-N
Molecular formula: C9H6N2O2
Average molar mass: 174.16 g/mol
Monoisotopic mass: 174.04292743

Names & identifiers

Preferred name: 5-Nitroisoquinoline
IUPAC: 5-nitroisoquinoline
English name: 5-Nitroisoquinoline
Molecular formula: C9H6N2O2
Molecular weight: 174.16

Names & synonyms

5-Nitroisoquinoline607-32-9DTXSID00209511RefChem:103271DTXCID50132002210-133-8Isoquinoline, 5-nitro-5-Nitro-isoquinolineMFCD00006905MLS002637661NSC 3017Maybridge1_001820

Show more names

Isoquinoline,5-nitro-5-Nitroisoquinoline 98%5-Nitroisoquinoline?New5-Nitroisoquinoline, 98+%5-Nitroisoquinoline98%Or99%5-Nitroisoquinoline, 98% 10GR5-Nitroisoquinoline in isooctane5-Nitroisoquinoline ISO 9001：2015 REACH

5-Nitroisoquinoline, 98%Oprea1_032003CHEMBL353253SCHEMBL1010663SCHEMBL4854082SCHEMBL29674805HMS546K16PYGMPFQCCWBTJQ-UHFFFAOYSA-

Database identifiers

CAS: 607-32-9
PubChem CID: 69085
DTXSID: DTXSID00209511
ChEMBL: CHEMBL353253
EC Number: 210-133-8
Nikkaji: J74D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 58.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 202

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 106 · 106-109 °C (lit.)
Boiling point: 305.12 °C · 305.12°C (rough estimate)
Density: 1.3146 · 1.3146 (rough estimate)
refractive index: 1.5651 · 1.5651 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 3.55 · 3.55±0.13(Predicted)
form: powder to crystal
color: Light yellow to Amber to Dark green
BRN: 134858 · 134858
InChI: 1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H
InChIKey: PYGMPFQCCWBTJQ-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cccc2cnccc12
CAS DataBase Reference: 607 · 607-32-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-38-20/21/22-40
Safety Statements: 26 · 26-37/39-36/37/39-36-22
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29334900 · 29334900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 43 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29334900
risk_code: 36/37/38-38-20/21/22-40
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-37/39-36/37/39-36-22
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 3 items

Uses5-Nitroisoquinoline (cas# 607-32-9) is a compound useful in organic synthesis.

Uses5-Nitroisoquinoline was used to prepare a number of pyrroloisoquinolines.

General Description5-Nitroisoquinoline reacted with vinylmagnesium bromide to form a number of pyrroloisoquinolines. 5-Nitroisoquinoline derivatives (potential antimalarial drugs) were evaluated for mutagenic (MUT) and chromosome-damaging (CHR) activities by the Salmonella test.