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

• ChemBase ID: 94436
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: ClCc1cc(c(cc1)OC)F
• Canonical SMILES: ClCc1ccc(c(c1)F)OC
• InChI: InChI=1S/C8H8ClFO/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,5H2,1H3
• InChIKey: DDAXEANMRGIVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-fluoro-1-methoxybenzene
• IUPAC Traditional name: 4-(chloromethyl)-2-fluoro-1-methoxybenzene
• Synonyms: 4-(Chloromethyl)-2-fluoroanisole; 4-(Chloromethyl)-2-fluorophenyl methyl ether; 4-(Chloromethyl)-2-fluoro-1-methoxybenzene; 3-Fluoro-4-methoxybenzyl chloride; 3-Fluoro-4-methoxybenzyl chloride; 3-氟-4-甲氧基苄氯

Database IDs

• CAS Number: 351-52-0
• MDL Number: MFCD04973773
• PubChem SID: 162081090
• PubChem CID: 2060903

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5455186
• LogD (pH = 7.4): 2.5455186
• Log P: 2.5455186
• Molar Refractivity: 42.6045 cm^3
• Polarizability: 16.22691 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-39°C; 35-39°C

Safety Information

• Storage Warning: Corrosive/Irritant/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• 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
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 98%