CAS 86-98-6 4,7-Dichloroquinoline (HCID 6866)

Names & identifiers

Preferred name: 4,7-Dichloroquinoline
IUPAC: 4,7-dichloroquinoline
English name: 4,7-Dichloroquinoline
Molecular formula: C9H5Cl2N
Molecular weight: 198.05

Names & synonyms

4,7-Dichloroquinoline86-98-6QUINOLINE, 4,7-DICHLORO-DTXSID0052590NSC-593Z61O2HEQ2JDTXCID7031163RefChem:96722201-714-7Amodiaquine Impurity 1MFCD000067744,7-Dichloro-quinoline

Show more names

COPPER SEBACATESulfate Impurity4,7-dichloro-quinolinChloroquine Related CoMpound Atl14734, 7-dichloroquine7-DichloroquinolineChloroquine USP RC AAmodiaquine Impurity

TL 1473BRN 01253594,7-Dichloroquinoline, 97%NSC5931138471-54-15-20-07-00316 (Beilstein Handbook Reference)Tox21_303863AM81211

Database identifiers

CAS: 86-98-6
PubChem CID: 6866
DTXSID: DTXSID0052590
ChEMBL: CHEMBL319828
UNII: Z61O2HEQ2J
EC Number: 201-714-7
Nikkaji: J3.898I

Properties

Computed structural properties

XLogP: 3.6
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

Experimental & physicochemical properties

Vapor Pressure0.00077 [mmHg]

Physical DescriptionCrystals; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 81 · 81-83 °C (lit.)
Boiling point: 298.4 °F · 298.4 °F (148°C)
Density: 1.4178 · 1.4178 (rough estimate)
vapor pressure: 0.103 Pa · 0.103Pa at 25℃
refractive index: 1.63 · 1.6300 (estimate)
Flash point: 164 °C · 164 °C
storage temp.: 2 · 2-30°C
solubility: 50 mg/mL, · chloroform: soluble50mg/mL, clear, colorless to greenish-yellow
pka: 1.99 · 1.99±0.27(Predicted)
form: Powder
color: White to pale brown
PH: 3.86 · 3.86 (24.9°C)
biological source: synthetic
Water Solubility: insoluble
BRN: 125359 · 125359
Henry's Law Constant: 2.6 · 2.6×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C9H5Cl2N/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H
InChIKey: HXEWMTXDBOQQKO-UHFFFAOYSA-N
SMILES: Clc1ccc2c(Cl)ccnc2c1
LogP: 3.193 at · 3.193 at 25℃
CAS DataBase Reference: 86 · 86-98-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 61 O2HEQ2J · Z61O2HEQ2J
NIST Chemistry Reference: 4 · Quinoline, 4,7-dichloro-(86-98-6)
EPA Substance Registry System: 4 · 4,7-Dichloroquinoline (86-98-6)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 315 · H315-H317-H319-H411
Precautionary statements: 261 · P261-P264-P273-P280-P302+P352-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-22
WGK Germany: 3 · 3
RTECS: 4200000 · VB4200000
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29334910 · 29334910
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 2 Eye · Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (91.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (20.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (83.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (14.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

Chemical: Quinoline, 4,7-dichloro-

Status: Active Update: 14-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21034；Status: Active Update: 21-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22661

Hazards SummarySubcutaneous LDLo (mouse) = 80 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Quinoline.

Hazard Classes and CategoriesSkin Irrit. 2 (91.2%)；Skin Sens. 1B (20.6%)；Eye Irrit. 2 (83.8%)；STOT SE 3 (66.2%)；Aquatic Chronic 2 (14.7%)

Regulatory information

Regulatory Information · 2 items

Chemical: Quinoline, 4,7-dichloro-

Status: Active Update: 14-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21034；Status: Active Update: 21-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22661

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: VB4200000
hs_code: 29334910
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-22
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H317-H319-H411
REACH Registrations: Active
Hazard Classifications: Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
Precautionary statements: P261-P264-P273-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationQuinoline, 4,7-dichloro-: ACTIVE

Applications · 3 items

Uses4,7-Dichloroquinoline is used in the synthesis of hybrid aminoquinoline-triazine derivatives that show anti-microbial activity. In addition, it is used in the synthesis of novel oxazolidinones as anti -microbial agents showing efficacy against common bacterial strains. Chloroquinoline impurity.

Uses4,7-Dichloroquinoline is used as a drug chloroquine phosphate intermediate. It was used in the synthesis of piperaquine. and as starting reagent in the synthesis of {3-amino-5-[(7-chloro-4-quinolyl)amino]phenyl}methanol.

General DescriptionChloroquine Related Compound A is an impurity of chloroquine, which is a 9-aminoquinoline drug that effectively inhibits viral infections in humans.