4-chloro-1-fluoro-2-(trifluoromethyl)benzene

• ChemBase ID: 29983
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: C(c1c(ccc(c1)Cl)F)(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C7H3ClF4/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
• InChIKey: PFLGDQIWYTWKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-fluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-chloro-1-fluoro-2-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-5-chlorobenzotrifluoride; 4-Chloro-1-fluoro-2-(trifluoromethyl)benzene; 5-Chloro-alpha,alpha,alpha,2-tetrafluorotoluene; 5-Chloro-2-fluorobenzotrifluoride 98%; 5-Chloro-2-fluorobenzotrifluoride; 4-Chloro-1-fluoro-2-(trifluoroMethyl)benzene; 5-氯-2-氟三氟甲苯

Database IDs

• CAS Number: 89634-74-2
• MDL Number: MFCD00060655
• PubChem SID: 160993290
• PubChem CID: 13609144

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.597841
• LogD (pH = 7.4): 3.597841
• Log P: 3.597841
• Molar Refractivity: 37.0529 cm^3
• Polarizability: 13.417438 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145°C; 145°C
• Flash Point: 47°C; 47°C(117°F)
• Density: 1.43
• Refractive Index: 1.4370

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98+%