1-fluoro-2-(trichloromethyl)benzene

• ChemBase ID: 96909
• Molecular Formular: C7H4Cl3F
• Molecular Mass: 213.4640632
• Monoisotopic Mass: 211.93626139
• SMILES: ClC(c1c(cccc1)F)(Cl)Cl
• Canonical SMILES: Fc1ccccc1C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H4Cl3F/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H
• InChIKey: JYLVSNNSOWDQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-(trichloromethyl)benzene
• IUPAC Traditional name: 1-fluoro-2-(trichloromethyl)benzene
• Synonyms: 1-Fluoro-2-(trichloromethyl)benzene; 2-Fluoro-α,α,α-trichlorotoluene; 2-Fluorobenzotrichloride; 1-Fluoro-2-(trichloromethyl)benzene; 2-Fluoro-alpha,alpha,alpha-trichlorotoluene; 2-Fluorobenzotrichloride 99%; 2-氟苯并三氯; 2-氟-α,α,α-三氯甲苯; 2-氟三氯甲苯

Database IDs

• CAS Number: 488-98-2
• EC Number: 207-692-5
• MDL Number: MFCD00000787
• Beilstein Number: 2502576
• PubChem SID: 24848774; 162083553
• PubChem CID: 68104

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.613856
• LogD (pH = 7.4): 3.613856
• Log P: 3.613856
• Molar Refractivity: 46.7525 cm^3
• Polarizability: 17.535479 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20°C
• Boiling Point: 75 °C/5 mmHg(lit.); 75°C/5mm; 84-86°C/10mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.453; 1.453 g/mL at 25 °C(lit.)
• Refractive Index: 1.543; 1.5430; n20/D 1.543(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 36/37/38; 41-20/21/22-37/38
• Safety Statements: 26-36/37/39; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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: 98%; 99%
• Linear Formula: FC6H4CCl3

DETAILS

Sigma Aldrich - 146285

Packaging
5 g in glass bottle