(4S)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde; dichloromethane

• ChemBase ID: 293369
• Molecular Formular: C7H12Cl2O3
• Molecular Mass: 215.07438
• Monoisotopic Mass: 214.0163496
• SMILES: O=C[C@H]1OC(C)(C)OC1.ClCCl
• Canonical SMILES: O=C[C@@H]1COC(O1)(C)C.ClCCl
• InChI: InChI=1S/C6H10O3.CH2Cl2/c1-6(2)8-4-5(3-7)9-6;2-1-3/h3,5H,4H2,1-2H3;1H2/t5-;/m1./s1
• InChIKey: VSVSWVSWONDGKR-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde; dichloromethane
• IUPAC Traditional name: (4S)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde; methylene chloride
• Synonyms: (S)-2,2-Dimethyl-1,3-dioxolane-4-carbaldehyde compound with dichloromethane (1:1)

Database IDs

• PubChem SID: 180678900
• PubChem CID: 71721516

CALCULATED PROPERTIES

• Acid pKa: 16.219225
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.02506888
• LogD (pH = 7.4): 0.025068877
• Log P: 0.02506888
• Molar Refractivity: 31.6651 cm^3
• Polarizability: 12.574146 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%