2-fluoro-1,3,5-trimethylbenzene

• ChemBase ID: 8541
• Molecular Formular: C9H11F
• Molecular Mass: 138.1820432
• Monoisotopic Mass: 138.08447857
• SMILES: c1c(C)c(c(cc1C)C)F
• Canonical SMILES: Cc1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C9H11F/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
• InChIKey: ZLGPNBBJPOBSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2-fluoro-1,3,5-trimethylbenzene
• Synonyms: Fluoromesitylene; Mesityl fluoride; 1-Fluoro-2,4,6-trimethylbenzene 97%; 2-Fluoromesitylene; 2,4,6-Trimethylfluorobenzene; 2-Fluoromesitylene; 2-氟均三甲苯

Database IDs

• CAS Number: 392-69-8
• MDL Number: MFCD00052365
• PubChem SID: 160971848
• PubChem CID: 136234

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6562119
• LogD (pH = 7.4): 3.6562119
• Log P: 3.6562119
• Molar Refractivity: 41.398 cm^3
• Polarizability: 15.271284 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 163-165°C; 165°C; 70°C/25mm
• Density: 0.9745; 0.975
• Refractive Index: 1.483; 1.4830; 1.4840

Safety Information

• Storage Warning: Flammable; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 99%