4-chloro-7-(trifluoromethyl)quinoline

• ChemBase ID: 7686
• Molecular Formular: C10H5ClF3N
• Molecular Mass: 231.6016096
• Monoisotopic Mass: 231.00626151
• SMILES: c1cnc2c(c1Cl)ccc(c2)C(F)(F)F
• Canonical SMILES: Clc1ccnc2c1ccc(c2)C(F)(F)F
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-7-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-7-(trifluoromethyl)quinoline 98%; 4-Chloro-7-(trifluoromethyl)quinoline; 4-Chloro-7-(trifluoromethyl)quinoline; 4-氯-7-(三氟甲基)喹啉

Database IDs

• CAS Number: 346-55-4
• EC Number: 206-471-0
• MDL Number: MFCD00006775
• PubChem SID: 24851198; 160970993
• PubChem CID: 67668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.61195
• LogD (pH = 7.4): 3.612783
• Log P: 3.6127937
• Molar Refractivity: 50.7578 cm^3
• Polarizability: 19.885515 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.); 69-71°C
• Hydrophobicity(logP): 3.765

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 186023

Packaging
1, 5, 25 g in glass bottle