1,2,3,4,5-pentafluoro-6-methylbenzene

• ChemBase ID: 6764
• Molecular Formular: C7H3F5
• Molecular Mass: 182.090736
• Monoisotopic Mass: 182.0154912
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)C
• Canonical SMILES: Fc1c(C)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H3F5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3
• InChIKey: SXPRVMIZFRCAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-methylbenzene
• IUPAC Traditional name: N-methylpentafluorobenzene
• Synonyms: 2,3,4,5,6-Pentafluorotoluene; 2,3,4,5,6-Pentafluorotoluene; PENTAFLUOROTOLUENE; 6-Methyl-1,2,3,4,5-pentafluorobenzene; 2,3,4,5,6-Pentafluorotoluene 99%; 2,3,4,5,6-PENTAFLUORO-TOLUENE; Methylpentafluorobenzene; 1,2,3,4,5-pentafluoro-6-methylbenzene; 2,3,4,5,6-五氟甲苯

Database IDs

• CAS Number: 771-56-2
• EC Number: 212-233-7
• MDL Number: MFCD00000298
• Beilstein Number: 1911885
• PubChem SID: 24846631; 160970071
• PubChem CID: 69869

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.200177
• LogD (pH = 7.4): 3.200177
• Log P: 3.200177
• Molar Refractivity: 32.1812 cm^3
• Polarizability: 11.248205 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30 - -28°C; -30 °C(lit.); -30°C; -30°C
• Boiling Point: 116-117°C; 116-118°C; 117 °C(lit.); 117°C
• Flash Point: 34 °C; 34°C; 34°C(93°F); 93.2 °F
• Density: 1.439; 1.439 g/mL at 25 °C(lit.); 1.44 g/ml
• Refractive Index: 1.403; 1.4030; n20/D 1.403(lit.)
• Hydrophobicity(logP): 3.146

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Flammable/Harmful/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37/38; 10-36/37/38
• Safety Statements: 16-26-36; 23-26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-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: 95%; 99%
• Linear Formula: C6F5CH3

DETAILS

MP Biomedicals - 02156100

1 ml = approx. 1.44 g

MP Biomedicals - 05210916

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 103977

Packaging
10 g in glass bottle