1-iodo-2-methyl-4-(trifluoromethoxy)benzene

• ChemBase ID: 93826
• Molecular Formular: C8H6F3IO
• Molecular Mass: 302.0323196
• Monoisotopic Mass: 301.94154747
• SMILES: Ic1c(cc(cc1)OC(F)(F)F)C
• Canonical SMILES: Ic1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C8H6F3IO/c1-5-4-6(2-3-7(5)12)13-8(9,10)11/h2-4H,1H3
• InChIKey: YLCOLVIMVHKUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-methyl-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-iodo-2-methyl-4-(trifluoromethoxy)benzene
• Synonyms: 1-Iodo-2-methyl-4-(trifluoromethoxy)benzene; 4-Iodo-3-methyl-alpha,alpha,alpha-trifluoroanisole; 4-Iodo-3-methylphenyl trifluoromethyl ether; 2-Iodo-5-(trifluoromethoxy)toluene; 2-Methyl-4-(trifluoromethoxy)iodobenzene; 2-甲基-4-(三氟甲氧基)碘苯

Database IDs

• CAS Number: 886763-05-9
• MDL Number: MFCD07368714
• PubChem SID: 24885037; 162080491
• PubChem CID: 2783303

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.846723
• LogD (pH = 7.4): 4.846723
• Log P: 4.846723
• Molar Refractivity: 47.532 cm^3
• Polarizability: 19.551346 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.776; 1.776 g/mL at 25 °C
• Refractive Index: 1.508; n20/D 1.508

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H413
• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6F3IO

DETAILS

Sigma Aldrich - 669326

Packaging
5, 25 g in glass bottle