1,3,5-trichloro-2,4,6-trifluorobenzene

• ChemBase ID: 7845
• Molecular Formular: C6Cl3F3
• Molecular Mass: 235.4184096
• Monoisotopic Mass: 233.9017677
• SMILES: c1(Cl)c(F)c(Cl)c(c(c1F)Cl)F
• Canonical SMILES: Fc1c(Cl)c(F)c(c(c1Cl)F)Cl
• InChI: InChI=1S/C6Cl3F3/c7-1-4(10)2(8)6(12)3(9)5(1)11
• InChIKey: QPXZZPSKCVNHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trichloro-2,4,6-trifluorobenzene
• IUPAC Traditional name: 1,3,5-trichloro-2,4,6-trifluorobenzene
• Synonyms: 1,3,5-Trichloro-2,4,6-trifluorobenzene 98%; 1,3,5-Trichloro-2,4,6-trifluorobenzene; 1,3,5-Trichloro-2,4,6-trifluorobenzene; 1,3,5-三氯-2,4,6-三氟苯; 1,3,5-三氯-2,4,6-三氟化苯

Database IDs

• CAS Number: 319-88-0
• EC Number: 206-273-4
• MDL Number: MFCD00000587
• Beilstein Number: 958307
• PubChem SID: 160971152; 24857039
• PubChem CID: 67573

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2134857
• LogD (pH = 7.4): 4.2134857
• Log P: 4.2134857
• Molar Refractivity: 41.1216 cm^3
• Polarizability: 15.803552 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-63°C; 62-64 °C(lit.); 62-64°C; 62-64°C
• Boiling Point: 79.5 °C/12 mmHg(lit.); 79.5°C/12mm; 79-80°C/12mm; 80°C/12mm
• Flash Point: 102 °C; 102°C; 102°C(215°F); 215.6 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DC2450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6Cl3F3

DETAILS

Sigma Aldrich - 282324

Packaging
10 g in glass bottle