3-(iodomethyl)-1,1-dimethoxycyclobutane

• ChemBase ID: 69057
• Molecular Formular: C7H13IO2
• Molecular Mass: 256.08139
• Monoisotopic Mass: 255.99602766
• SMILES: C1(CC(C1)CI)(OC)OC
• Canonical SMILES: ICC1CC(C1)(OC)OC
• InChI: InChI=1S/C7H13IO2/c1-9-7(10-2)3-6(4-7)5-8/h6H,3-5H2,1-2H3
• InChIKey: AGPKIHFLRJRIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(iodomethyl)-1,1-dimethoxycyclobutane
• IUPAC Traditional name: 3-(iodomethyl)-1,1-dimethoxycyclobutane
• Synonyms: 3-(Iodomethyl)-1,1-dimethoxycyclobutane

Database IDs

• CAS Number: 1003013-83-9
• MDL Number: MFCD12755813
• PubChem SID: 162034786
• PubChem CID: 46942095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9293813
• LogD (pH = 7.4): 1.9293813
• Log P: 1.9293813
• Molar Refractivity: 48.9475 cm^3
• Polarizability: 19.429003 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%