1-(dichloromethyl)-4-fluorobenzene

• ChemBase ID: 96843
• Molecular Formular: C7H5Cl2F
• Molecular Mass: 179.0190032
• Monoisotopic Mass: 177.97523374
• SMILES: ClC(c1ccc(cc1)F)Cl
• Canonical SMILES: ClC(c1ccc(cc1)F)Cl
• InChI: InChI=1S/C7H5Cl2F/c8-7(9)5-1-3-6(10)4-2-5/h1-4,7H
• InChIKey: MFIOEEWGBMJNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dichloromethyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(dichloromethyl)-4-fluorobenzene
• Synonyms: P-FLUOROBENZAL CHLORIDE; 1-(Dichloromethyl)-4-fluorobenzene; 4-Fluorobenzal chloride 98%

Database IDs

• CAS Number: 456-19-9
• MDL Number: MFCD00000832
• PubChem SID: 162083488
• PubChem CID: 68005

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.37189
• LogD (pH = 7.4): 3.37189
• Log P: 3.37189
• Molar Refractivity: 41.1954 cm^3
• Polarizability: 15.587401 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-83°C/15mm
• Flash Point: 90°C
• Density: 1.332
• Refractive Index: 1.5280

Safety Information

• Storage Warning: Corrosive/Harmful/Mutagenic

DETAILS

MP Biomedicals - 05213092

MP Biomedicals Rare Chemical collection