1-(4-iodophenyl)propan-1-one

• ChemBase ID: 180511
• Molecular Formular: C9H9IO
• Molecular Mass: 260.07163
• Monoisotopic Mass: 259.96981291
• SMILES: C(=O)(CC)c1ccc(cc1)I
• Canonical SMILES: CCC(=O)c1ccc(cc1)I
• InChI: InChI=1S/C9H9IO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
• InChIKey: FJTCRHXSVHRKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodophenyl)propan-1-one
• IUPAC Traditional name: 1-(4-iodophenyl)propan-1-one
• Synonyms: 1-(4-iodophenyl)propan-1-one; 4-Iodopropiophenone

Database IDs

• CAS Number: 31970-26-0
• MDL Number: MFCD09813773
• PubChem SID: 164236421
• PubChem CID: 256592

CALCULATED PROPERTIES

• Acid pKa: 16.648607
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1603737
• LogD (pH = 7.4): 3.1603737
• Log P: 3.1603737
• Molar Refractivity: 54.4502 cm^3
• Polarizability: 21.020124 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.309

Product Information

• Purity: 95%