4-Chloro-2-(trifluoromethyl)quinoline

HCID 2736709

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Basic information

CAS: 1701-24-2
Standard SMILES: FC(F)(F)c1cc(Cl)c2ccccc2n1
InChIKey: ONNDFDQMHCNEGF-UHFFFAOYSA-N
Molecular formula: C10H5ClF3N
Average molar mass: 231.6 g/mol
Monoisotopic mass: 231.0062615

Names & identifiers

Preferred name: 4-Chloro-2-(trifluoromethyl)quinoline
IUPAC: 4-chloro-2-(trifluoromethyl)quinoline
English name: 4-Chloro-2-(trifluoromethyl)quinoline
Molecular formula: C10H5ClF3N
Molecular weight: 231.6

Names & synonyms

4-Chloro-2-(trifluoromethyl)quinoline1701-24-2DTXSID40371544RefChem:291479DTXCID60322578625-773-74-chloro-2-trifluoromethylquinoline2-Trifluoromethyl-4-chloroquinolineQuinoline, 4-chloro-2-(trifluoromethyl)-MFCD00153105buttpark 29\04-054-chloro-2-(trifluoromethyl)quinoline97%

Show more names

JR-8171, 4-Chloro-2-(trifluoromethyl)quinoline, 97%4-CHLORO-2-(TRIFLUOROMETHYL)QUINOLINE ISO 9001：2015 REACH

4-chloro-2-(trifluoromethyl)quinoline 97%SCHEMBL693400SCHEMBL693661SCHEMBL942027SCHEMBL163542054-chloro-2-trifluoromethyl quinolineSBB097811AKOS009127774

Database identifiers

CAS: 1701-24-2
PubChem CID: 2736709
DTXSID: DTXSID40371544
EC Number: 625-773-7
Nikkaji: J2.289.085I

Properties

Computed structural properties

XLogP: 4
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: 34 · 34-38 °C
Boiling point: 236.4 · 236.4±35.0 °C(Predicted)
Density: 1.427 · 1.427±0.06 g/cm3(Predicted)
Flash point: 225 °C · 225°C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to lump to clear liquid
pka: -1.19 · -1.19±0.50(Predicted)
color: White or Colorless to Almost white or Almost colorless
InChI: 1S/C10H5ClF3N/c11-7-5-9(10(12,13)14)15-8-4-2-1-3-6(7)8/h1-5H
InChIKey: ONNDFDQMHCNEGF-UHFFFAOYSA-N
SMILES: FC(F)(F)c1cc(Cl)c2ccccc2n1
CAS DataBase Reference: 1701 · 1701-24-2(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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39-37/39
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 47 reports by companies from 7 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: 2933499090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Chloro-2-(trifluoromethyl)quinoline is a pharmaceutical intermediate that can be used to prepare N-(4-nitrophenylethyl)-2-(trifluoromethyl)quinoline-4-amine, a STAT3 inhibitor.