4-Chloro-8-fluoroquinoline

HCID 2736587CAS 63010-72-0

Substructure search Find similar structures

Basic information

Standard SMILES: Fc1cccc2c(Cl)ccnc12
InChIKey: NUIMKHDPMIPYFI-UHFFFAOYSA-N
Molecular formula: C9H5ClFN
Average molar mass: 181.59 g/mol
Monoisotopic mass: 181.00945506

Names & identifiers

Preferred name: 4-Chloro-8-fluoroquinoline
IUPAC: 4-chloro-8-fluoroquinoline
English name: 4-Chloro-8-fluoroquinoline
Molecular formula: C9H5ClFN
Molecular weight: 181.59

Names & synonyms

4-chloro-8-fluoroquinoline63010-72-0DTXSID20371461RefChem:98508DTXCID40322495670-765-9NUIMKHDPMIPYFI-UHFFFAOYSA-NMFCD002787854-chloro-8-fluoro-quinoline4-chloro-8fluoroquinolineSTK788316AKOS002676102

Show more names

BUTTPARK 20\09-08IFLAB-BB F2108-00704-Chloro-8-fluoroquinolline

PS-6802C3062CS-0042912O112248-Fluoro-4-chloroquinolineQuinoline, 4-chloro-8-fluoro-FT-0618148A834146

Database identifiers

CAS: 63010-72-0
PubChem CID: 2736587
DTXSID: DTXSID20371461
EC Number: 670-765-9
Nikkaji: J2.289.086G

Properties

Computed structural properties

XLogP: 3.1
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

Melting point: 97 to · 97.0 to 101.0 °C
Boiling point: 259.9 · 259.9±20.0 °C(Predicted)
Density: 1.366 · 1.366±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
pka: 0.51 · 0.51±0.30(Predicted)
color: White to Light yellow
InChI: 1S/C9H5ClFN/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-5H
InChIKey: NUIMKHDPMIPYFI-UHFFFAOYSA-N
SMILES: Fc1c2nccc(c2ccc1)Cl
CAS DataBase Reference: 63010 · 63010-72-0(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090
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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.