4,8-Dichloroquinoline

HCID 88973CAS 21617-12-9

Substructure search Find similar structures

Basic information

Standard SMILES: Clc1ccnc2c(Cl)cccc12
InChIKey: SDPCOMBBZFETLG-UHFFFAOYSA-N
Molecular formula: C9H5Cl2N
Average molar mass: 198.05 g/mol
Monoisotopic mass: 196.97990452

Names & identifiers

Preferred name: 4,8-Dichloroquinoline
IUPAC: 4,8-dichloroquinoline
English name: 4,8-DICHLOROQUINOLINE
Molecular formula: C9H5Cl2N
Molecular weight: 198.05

Names & synonyms

4,8-Dichloroquinoline21617-12-9EINECS 244-480-1DTXSID90176006RefChem:508388DTXCID8098497244-480-1MFCD00024008Quinoline, 4,8-dichloro-Hydroxychloroquine Sulfate Impurity 134,8-Dichloro-quinoline4,8 dichloroquinoline

Show more names

4,8-Dichloroquinoline 97%4-CHLORO-8-CHLOROQUINOLINEHydroxychloroquine Sulfate Impurity 94,8-DICHLOROQUINOLINE ISO 9001：2015 REACH

SCHEMBL3187694,8-Dichloroquinoline, 97%Hydroxychloroquine Impurity 11SCHEMBL7499170SCHEMBL29410781GEO-01017SBB018952STK694433

Database identifiers

CAS: 21617-12-9
PubChem CID: 88973
DTXSID: DTXSID90176006
EC Number: 244-480-1
Nikkaji: J83.085B

Properties

Computed structural properties

XLogP: 3.7
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: 163

Physicochemical properties

Melting point: 156 · 156-160 °C (lit.)
Boiling point: 292.9 · 292.9±20.0 °C(Predicted)
Density: 1.407 · 1.407±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), DMSO (Slightly)
form: Solid
pka: 0.91 · 0.91±0.30(Predicted)
color: White to Off-White
InChI: 1S/C9H5Cl2N/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-5H
InChIKey: SDPCOMBBZFETLG-UHFFFAOYSA-N
SMILES: Clc1ccnc2c(Cl)cccc12
CAS DataBase Reference: 21617 · 21617-12-9(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-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2933491090 · 2933491090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.