1-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzene

• ChemBase ID: 7114
• Molecular Formular: C9H8F4O
• Molecular Mass: 208.1528328
• Monoisotopic Mass: 208.05112776
• SMILES: c1ccc(c(c1)C)OC(C(F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccccc1C)(F)F)F
• InChI: InChI=1S/C9H8F4O/c1-6-4-2-3-5-7(6)14-9(12,13)8(10)11/h2-5,8H,1H3
• InChIKey: OHXFFMAUQJFAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: 1-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: 2-(1,1,2,2-Tetrafluoroethoxy)toluene; 2-(1,1,2,2-Tetrafluoroethoxy)toluene 98%; 1-Methyl-2-(1,1,2,2-tetrafluoroethoxy)benzene; 2-(1,1,2,2-四氟乙氧基)甲苯

Database IDs

• CAS Number: 42145-66-4
• EC Number: 255-682-4
• MDL Number: MFCD00042103
• PubChem SID: 160970421; 24861011
• PubChem CID: 2776650

CALCULATED PROPERTIES

• Acid pKa: 18.811716
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6434703
• LogD (pH = 7.4): 3.6434703
• Log P: 3.6434703
• Molar Refractivity: 42.6879 cm^3
• Polarizability: 15.699939 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-60°C/14mm
• Flash Point: 138.2 °F; 59 °C
• Density: 1.221 g/mL at 25 °C(lit.); 1.26
• Refractive Index: n20/D 1.424(lit.)

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 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, 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: CH3C6H4OCF2CHF2