4-chloro-2-(trifluoromethyl)quinoline

• ChemBase ID: 7072
• Molecular Formular: C10H5ClF3N
• Molecular Mass: 231.6016096
• Monoisotopic Mass: 231.00626151
• SMILES: n1c(C(F)(F)F)cc(Cl)c2ccccc12
• Canonical SMILES: Clc1cc(nc2c1cccc2)C(F)(F)F
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-2-(trifluoromethyl)quinoline; 4-Chloro-2-(trifluoromethyl)quinoline 97%; 4-Chloro-2-(trifluoromethyl)quinoline; 4-氯-2-(三氟甲基)喹啉

Database IDs

• CAS Number: 1701-24-2
• MDL Number: MFCD00153105
• PubChem SID: 160970379; 24885667
• PubChem CID: 2736709

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9986432
• LogD (pH = 7.4): 3.9986439
• Log P: 3.9986439
• Molar Refractivity: 50.3858 cm^3
• Polarizability: 19.891546 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33°C; 31-33°C; 34-38 °C
• Flash Point: 107 °C; 107°C(225°F); 224.6 °F
• Hydrophobicity(logP): 3.801

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H5ClF3N

DETAILS

Sigma Aldrich - 681946

Packaging
1, 5 g in glass bottle