2-(chloromethyl)-4-fluoro-1-methylbenzene

• ChemBase ID: 99835
• Molecular Formular: C8H8ClF
• Molecular Mass: 158.6005232
• Monoisotopic Mass: 158.02985616
• SMILES: ClCc1c(ccc(c1)F)C
• Canonical SMILES: ClCc1cc(F)ccc1C
• InChI: InChI=1S/C8H8ClF/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,5H2,1H3
• InChIKey: MTKSHHODKOMICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-fluoro-1-methylbenzene
• IUPAC Traditional name: 2-(chloromethyl)-4-fluoro-1-methylbenzene
• Synonyms: 2-(Chloromethyl)-4-fluoro-1-methylbenzene; 2-(Chloromethyl)-4-fluorotoluene; 5-Fluoro-2-methylbenzyl chloride 99+%; 5-Fluoro-2-methylbenzyl chloride; 5-氟-2-甲基苄氯

Database IDs

• CAS Number: 22062-55-1
• MDL Number: MFCD03701062
• PubChem SID: 162086082
• PubChem CID: 20511795

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2166111
• LogD (pH = 7.4): 3.2166111
• Log P: 3.2166111
• Molar Refractivity: 41.1825 cm^3
• Polarizability: 15.428447 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199°C; 199°C
• Flash Point: 76°C; 76°C(169°F)
• Density: 1.15
• Refractive Index: 1.5170

Safety Information

• Storage Warning: Corrosive/Lachrymatory
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318-H227
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 99%