2-chloro-1,3,5-trifluorobenzene

• ChemBase ID: 7040
• Molecular Formular: C6H2ClF3
• Molecular Mass: 166.5282896
• Monoisotopic Mass: 165.9797124
• SMILES: c1c(cc(c(c1F)Cl)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)Cl
• InChI: InChI=1S/C6H2ClF3/c7-6-4(9)1-3(8)2-5(6)10/h1-2H
• InChIKey: HNUHTJBTOGQIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3,5-trifluorobenzene
• IUPAC Traditional name: 2-chloro-1,3,5-trifluorobenzene
• Synonyms: 1-Chloro-2,4,6-trifluorobenzene; 1-Chloro-2,4,6-trifluorobenzene 98%; 1-Chloro-2,4,6-trifluorobenzene; 1-氯-2,4,6-三氟苯

Database IDs

• CAS Number: 2106-40-3
• MDL Number: MFCD00012239
• PubChem SID: 160970347
• PubChem CID: 2736662

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0053964
• LogD (pH = 7.4): 3.0053964
• Log P: 3.0053964
• Molar Refractivity: 31.512 cm^3
• Polarizability: 11.676547 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-124°C; 124 °C(lit.)
• Flash Point: 105.8 °F; 41 °C
• Density: 1.463 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%; 99%
• Linear Formula: F3C6H2Cl