2,4-dichloro-1-(trifluoromethyl)benzene

• ChemBase ID: 94771
• Molecular Formular: C7H3Cl2F3
• Molecular Mass: 214.9999296
• Monoisotopic Mass: 213.95639012
• SMILES: Clc1c(ccc(c1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(F)(F)F
• InChI: InChI=1S/C7H3Cl2F3/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H
• InChIKey: KALSHRGEFLVFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2,4-dichloro-1-(trifluoromethyl)benzene
• Synonyms: 2,4-Dichloro-1-(trifluoromethyl)benzene; 2,4-Dichlorobenzotrifluoride 98%; 2,4-Dichlorobenzotrifluoride; 2,4-Dichloro-α,α,α-trifluorotoluene; 2,4-Dichlorobenzotrifluoride; 2,4-dichloro-1-(trifluoromethyl)benzene; 2.4-二氯-α,α,α-三氟甲苯; 2,4-二氯三氟甲苯

Database IDs

• CAS Number: 320-60-5
• EC Number: 206-278-1
• MDL Number: MFCD00000582
• Beilstein Number: 2098743
• PubChem SID: 162081425; 24849217
• PubChem CID: 9443

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0591836
• LogD (pH = 7.4): 4.0591836
• Log P: 4.0591836
• Molar Refractivity: 41.6413 cm^3
• Polarizability: 15.502738 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -26°C; -26°C
• Boiling Point: 117-118 °C(lit.); 177-179°C; 178°C
• Flash Point: 161.6 °F; 72 °C; 72°C; 72°C(161°F)
• Density: 1.377; 1.484; 1.484 g/mL at 25 °C(lit.)
• Refractive Index: 1.481; 1.4810; n20/D 1.481(lit.)
• Hydrophobicity(logP): 4.251

Safety Information

• Storage Warning: Corrosive
• RTECS: CZ5566877
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN1760
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-27-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 98%
• Linear Formula: Cl2C6H3CF3

DETAILS

Sigma Aldrich - 152250

Packaging
100, 500 g in glass bottle