1-(3-chloroprop-1-yn-1-yl)-4-(trifluoromethoxy)benzene

• ChemBase ID: 241000
• Molecular Formular: C10H6ClF3O
• Molecular Mass: 234.6022496
• Monoisotopic Mass: 234.00592715
• SMILES: C(Oc1ccc(C#CCCl)cc1)(F)(F)F
• Canonical SMILES: ClCC#Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H6ClF3O/c11-7-1-2-8-3-5-9(6-4-8)15-10(12,13)14/h3-6H,7H2
• InChIKey: BUOZNKLQZVBJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloroprop-1-yn-1-yl)-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(3-chloroprop-1-yn-1-yl)-4-(trifluoromethoxy)benzene
• Synonyms: 1-(3-chloroprop-1-yn-1-yl)-4-(trifluoromethoxy)benzene

Database IDs

• MDL Number: MFCD12155832
• PubChem SID: 164296910
• PubChem CID: 60802323

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4654436
• LogD (pH = 7.4): 4.4654436
• Log P: 4.4654436
• Molar Refractivity: 44.6271 cm^3
• Polarizability: 18.538157 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.682

Product Information

• Purity: 95%