3-chloro-1,2,4,5-tetrafluorobenzene

• ChemBase ID: 7038
• Molecular Formular: C6HClF4
• Molecular Mass: 184.5187528
• Monoisotopic Mass: 183.97029059
• SMILES: c1(cc(c(c(c1F)Cl)F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1F)Cl)F
• InChI: InChI=1S/C6HClF4/c7-4-5(10)2(8)1-3(9)6(4)11/h1H
• InChIKey: QLDHPPIOYFTGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,2,4,5-tetrafluorobenzene
• IUPAC Traditional name: 3-chloro-1,2,4,5-tetrafluorobenzene
• Synonyms: 1-Chloro-2,3,5,6-tetrafluorobenzene; 1-Chloro-2,3,5,6-tetrafluorobenzene; 1-氯-2,3,5,6-四氟苯

Database IDs

• CAS Number: 1835-61-6
• MDL Number: MFCD00012237
• PubChem SID: 160970345
• PubChem CID: 137230

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1480982
• LogD (pH = 7.4): 3.1480982
• Log P: 3.1480982
• Molar Refractivity: 31.7284 cm^3
• Polarizability: 11.652518 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-126°C/739mm
• Flash Point: 109.4 °F; 43 °C
• Density: 1,538
• Refractive Index: 1.4420

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
• 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: 97%; 99%
• Empirical Formula (Hill Notation): C6HClF4