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

• ChemBase ID: 9093
• Molecular Formular: C7H3Cl2F3
• Molecular Mass: 214.9999296
• Monoisotopic Mass: 213.95639012
• SMILES: c1cc(cc(c1Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
• InChIKey: XILPLWOGHPSJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 3,4-dichlorobenzotrifluoride
• Synonyms: 3,4-Dichlorobenzotrifluoride; 3,4-Dichlorobenzotrifluoride 98%; 3,4-Dichloro-α,α,α-trifluorotoluene; 3,4-Dichlorobenzotrifluoride; 1,2-dichloro-4-(trifluoromethyl)benzene; 3,4-二氯-α,α,α-三氟甲苯; 3,4-二氯三氟甲苯

Database IDs

• CAS Number: 328-84-7
• EC Number: 206-337-1
• MDL Number: MFCD00000555
• Beilstein Number: 1950151
• PubChem SID: 24854001; 160972400
• PubChem CID: 9481

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: 15.515515 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -12°C; -12°C; -13--12 °C(lit.)
• Boiling Point: 173-174 °C(lit.); 173-174°C; 173-174°C; 173-175°C
• Flash Point: 150.8 °F; 65°C; 65°C(149°F); 66 °C
• Density: 1.478; 1.478 g/mL at 25 °C(lit.); 1.479
• Refractive Index: 1.475; 1.4750; n20/D 1.475(lit.)
• Vapor Pressure: 1.6 mmHg ( 20 °C)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Irritant
• RTECS: CZ5527510
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN1760
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34; 36/37/38
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H314-H318-H227; H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3CF3

DETAILS

Sigma Aldrich - 235806

Packaging
100 g in glass bottle