1-(4-chloro-1,1-dimethoxybutyl)-4-fluorobenzene

• ChemBase ID: 164206
• Molecular Formular: C12H16ClFO2
• Molecular Mass: 246.7056432
• Monoisotopic Mass: 246.08228565
• SMILES: c1cc(ccc1C(CCCCl)(OC)OC)F
• Canonical SMILES: ClCCCC(c1ccc(cc1)F)(OC)OC
• InChI: InChI=1S/C12H16ClFO2/c1-15-12(16-2,8-3-9-13)10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3
• InChIKey: STABNEURAMXABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1,1-dimethoxybutyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(4-chloro-1,1-dimethoxybutyl)-4-fluorobenzene
• Synonyms: 1-(4-Chloro-1,1-dimethoxybutyl)-4-fluorobenzene

Database IDs

• CAS Number: 57390-39-3
• PubChem SID: 162258341
• PubChem CID: 11276673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5180447
• LogD (pH = 7.4): 3.5180447
• Log P: 3.5180447
• Molar Refractivity: 62.6939 cm^3
• Polarizability: 24.278852 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator