4-iodo-2,6-bis(propan-2-yl)phenol

• ChemBase ID: 89827
• Molecular Formular: C12H17IO
• Molecular Mass: 304.16725
• Monoisotopic Mass: 304.03241316
• SMILES: Ic1cc(c(c(c1)C(C)C)O)C(C)C
• Canonical SMILES: Ic1cc(C(C)C)c(c(c1)C(C)C)O
• InChI: InChI=1S/C12H17IO/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3
• InChIKey: JMJHJCFWTNRPEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2,6-bis(propan-2-yl)phenol
• IUPAC Traditional name: 4-iodopropofol
• Synonyms: 4-Iodopropofol; 2,6-Bis(prop-2-yl)-4-iodophenol; 4-Iodopropofol; Bobel 4; 2,6-Bis(isopropyl)-4-iodophenol 97%

Database IDs

• CAS Number: 169255-48-5
• PubChem SID: 162076682
• PubChem CID: 9882905
• CHEMBL: 53267
• Chemspider ID: 8058580
• Wikipedia Title: 4-Iodopropofol

CALCULATED PROPERTIES

• Acid pKa: 10.082087
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.088632
• LogD (pH = 7.4): 5.087746
• Log P: 5.088643
• Molar Refractivity: 69.783 cm^3
• Polarizability: 26.862965 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon