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

• ChemBase ID: 7456
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: c1(ccc(cc1Cl)C(F)(F)F)F
• Canonical SMILES: Fc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
• InChIKey: BKHVEYHSOXVAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-fluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1-fluoro-4-(trifluoromethyl)benzene
• Synonyms: 2-chloro-1-fluoro-4-(trifluoromethyl)benzene; 3-Chloro-alpha,alpha,alpha,4-tetrafluorotoluene; 3-Chloro-4-fluorobenzotrifluoride; 2-Chloro-1-fluoro-4-(trifluoromethyl)benzene; 3-Chloro-4-fluorobenzotrifluoride 98%; 3-Chloro-4-fluorobenzotrifluoride; 3-氯-4-氟三氟甲苯

Database IDs

• CAS Number: 78068-85-6
• MDL Number: MFCD00042207
• Beilstein Number: 4309386
• PubChem SID: 160970763
• PubChem CID: 157153

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: 13.443556 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137°C
• Flash Point: 42°C(108°F)
• Density: 1.49; 1.490
• Refractive Index: 1.4355

Safety Information

• Storage Warning: 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; 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P280G-P305+P351+P338

Product Information

• Purity: 98%