1-chloro-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 9762
• Molecular Formular: C6ClF5
• Molecular Mass: 202.509216
• Monoisotopic Mass: 201.96086878
• SMILES: c1(Cl)c(F)c(F)c(c(c1F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)Cl)F
• InChI: InChI=1S/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: KGCDGLXSBHJAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,3,4,5,6-pentafluorobenzene
• IUPAC Traditional name: chloropentafluorobenzene
• Synonyms: PENTAFLUOROCHLORO BENZENE; 1-chloro-2,3,4,5,6-pentafluorobenzene; Chloropentafluorobenzene; Chloropentafluorobenzene; Chloropentafluorobenzene; Chloroperfluorobenzene 99%; Pentafluorochlorobenzene; 氯五氟苯; 五氟氯苯

Database IDs

• CAS Number: 344-07-0
• EC Number: 206-450-6
• MDL Number: MFCD00000534
• Beilstein Number: 1819389
• PubChem SID: 24851603; 160973069
• PubChem CID: 9579

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2908
• LogD (pH = 7.4): 3.2908
• Log P: 3.2908
• Molar Refractivity: 31.9448 cm^3
• Polarizability: 11.662406 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Boiling Point: 116-118°C; 117°C; 122-123 °C/750 mmHg(lit.); 122-123°C/750mm
• Flash Point: none°C
• Density: 1.568; 1.568 g/mL at 25 °C(lit.)
• Refractive Index: 1.423; 1.4230; 1.4240; n20/D 1.424(lit.)
• Hydrophobicity(logP): 3.36

Safety Information

• Storage Warning: Irritant
• RTECS: CZ1225500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H331
• GHS Precautionary statements: P261-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 98+%; 99%
• Linear Formula: ClC6F5

DETAILS

MP Biomedicals - 05221806

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC2010

see: J. Organomet. Chem., 17, 145, (1969)preparation of pentafluorophenyl Grignard (Mg in THF at -10C).

Sigma Aldrich - 193666

Packaging
25 g in glass bottle

REFERENCES

• For preparation of pentafluorophenyl Grignard by reaction with magnesium in THF at -10^o, see: J. Organomet. Chem., 17, 145 (1969).