1-chloro-3,3-dimethyl-3H-1$l^{3},2-benziodaoxole

• ChemBase ID: 65856
• Molecular Formular: C9H10ClIO
• Molecular Mass: 296.53257
• Monoisotopic Mass: 295.94649062
• SMILES: c1ccc2c(c1)C(O[I]2Cl)(C)C
• Canonical SMILES: Cl[I]1OC(c2c1cccc2)(C)C
• InChI: InChI=1S/C9H10ClIO/c1-9(2)7-5-3-4-6-8(7)11(10)12-9/h3-6H,1-2H3
• InChIKey: HEBYOYIIQNKPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,3-dimethyl-3H-1$l^{3},2-benziodaoxole
• IUPAC Traditional name: 1-chloro-3,3-dimethyl-1$l^{3},2-benziodaoxole
• Synonyms: 1-Chloro-1,3-dihydro-3,3-dimethyl-1,2-benziodoxole

Database IDs

• CAS Number: 69352-04-1
• MDL Number: MFCD21648251
• PubChem SID: 162031595
• PubChem CID: 12494637

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.046724
• LogD (pH = 7.4): 4.046724
• Log P: 4.046724
• Molar Refractivity: 60.2153 cm^3
• Polarizability: 24.004606 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%