1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 259753
• Molecular Formular: C9H8ClF3O
• Molecular Mass: 224.6074296
• Monoisotopic Mass: 224.02157722
• SMILES: C(COc1ccc(cc1)CCl)(F)(F)F
• Canonical SMILES: ClCc1ccc(cc1)OCC(F)(F)F
• InChI: InChI=1S/C9H8ClF3O/c10-5-7-1-3-8(4-2-7)14-6-9(11,12)13/h1-4H,5-6H2
• InChIKey: MQBQVVMPYACAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene

Database IDs

• MDL Number: MFCD11120393
• PubChem SID: 164315663
• PubChem CID: 29277112

CALCULATED PROPERTIES

• Acid pKa: 19.858776
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3579128
• LogD (pH = 7.4): 3.3579128
• Log P: 3.3579128
• Molar Refractivity: 47.8382 cm^3
• Polarizability: 17.79862 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.911

Product Information

• Purity: 95%