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

• ChemBase ID: 6765
• Molecular Formular: C7H3F5O
• Molecular Mass: 198.090136
• Monoisotopic Mass: 198.01040582
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OC
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7H3F5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
• InChIKey: ZRQUIRABLIQJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-methoxybenzene
• IUPAC Traditional name: benzene, pentafluoromethoxy-
• Synonyms: 2,3,4,5,6-Pentafluoroanisole; 2,3,4,5,6-Pentafluoroanisole; Pentafluoroanisole 98%; 2,3,4,5,6-五氟苯甲醚

Database IDs

• CAS Number: 389-40-2
• EC Number: 206-866-8
• MDL Number: MFCD00000289
• Beilstein Number: 2052664
• PubChem SID: 24851786; 160970072
• PubChem CID: 67849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5290842
• LogD (pH = 7.4): 2.5290842
• Log P: 2.5290842
• Molar Refractivity: 33.6032 cm^3
• Polarizability: 12.117694 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -38°C
• Boiling Point: 136-138°C; 138°C; 138-139 °C(lit.)
• Flash Point: 32 °C; 32°C; 32°C(89°F); 89.6 °F
• Density: 1.398; 1.398 g/mL at 25 °C(lit.); 1.50
• Refractive Index: 1.409; 1.4090; n20/D 1.409(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16-29-33
• TSCA Listed: false; 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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%; 98%
• Linear Formula: C6F5OCH3