4-Chloro-7-(trifluoromethyl)quinoline

HCID 67668

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Substructure search Find similar structures

Basic information

CAS: 346-55-4
Standard SMILES: FC(F)(F)c1ccc2c(Cl)ccnc2c1
InChIKey: LLRQVSZVVAKRJA-UHFFFAOYSA-N
Molecular formula: C10H5ClF3N
Average molar mass: 231.6 g/mol
Monoisotopic mass: 231.0062615

Names & identifiers

Preferred name: 4-Chloro-7-(trifluoromethyl)quinoline
IUPAC: 4-chloro-7-(trifluoromethyl)quinoline
English name: 4-Chloro-7-(trifluoromethyl)quinoline
Molecular formula: C10H5ClF3N
Molecular weight: 231.6

Names & synonyms

4-Chloro-7-(trifluoromethyl)quinoline346-55-4Quinoline, 4-chloro-7-(trifluoromethyl)-EINECS 206-471-0DTXSID00188170NSC 91883RefChem:98500DTXCID30110661206-471-0LLRQVSZVVAKRJA-UHFFFAOYSA-N4-chloro-7-trifluoromethylquinolineMFCD00006775

Show more names

BUTTPARK 15\09-274-Chloro-7-(trifluoroMethyl)quin4-Chloro-7-(trifluoromethyl)quinoline 98%4-CHLORO-7-(TRIFLUOROMETHYL)QUINOLINE, 9 8%4-Chloro-7-(trifluoromethyl)quinoline ISO 9001：2015 REACH

4-chloro-7-trifluoromethyl quinolineNSC-918834-chloro-7-(trifluoromethyl)-quinolineNSC91883TimTec1_005248SCHEMBL317413CHEMBL567057SCHEMBL1552868

Database identifiers

CAS: 346-55-4
PubChem CID: 67668
DTXSID: DTXSID00188170
ChEMBL: CHEMBL567057
UNII: 6VB933K8M5
EC Number: 206-471-0
Nikkaji: J193.802I

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 231

Physicochemical properties

Melting point: 69 · 69-71 °C(lit.)
Boiling point: 265.5 · 265.5±35.0 °C(Predicted)
Density: 1.412 · 1.4120 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: 25 mg/mL, · chloroform: soluble25mg/mL, clear, colorless
pka: 1.18 · 1.18±0.27(Predicted)
form: Solid
color: Light Beige to Beige
InChI: 1S/C10H5ClF3N/c11-8-3-4-15-9-5-6(10(12,13)14)1-2-7(8)9/h1-5H
InChIKey: LLRQVSZVVAKRJA-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc2c(Cl)ccnc2c1
CAS DataBase Reference: 346 · 346-55-4(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Chloro-7-(trifluoromethyl)quinoline(346-55-4)
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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-37/39-24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933499090 · 2933499090
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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.