2-(chloromethyl)-1,3-dioxolane

• ChemBase ID: 123312
• Molecular Formular: C4H7ClO2
• Molecular Mass: 122.55018
• Monoisotopic Mass: 122.01345714
• SMILES: C1(OCCO1)CCl
• Canonical SMILES: ClCC1OCCO1
• InChI: InChI=1S/C4H7ClO2/c5-3-4-6-1-2-7-4/h4H,1-3H2
• InChIKey: IKZOMJGRWIOEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(chloromethyl)-1,3-dioxolane
• Synonyms: 2-(chloromethyl)-1,3-dioxolane; Chloroacetaldehyde ethylene acetal; 2-Chloromethyl-1,3-dioxolane; 氯乙醛缩乙二醇; 2-氯甲基-1,3-二氧戊环

Database IDs

• CAS Number: 2568-30-1
• EC Number: 219-908-5
• MDL Number: MFCD00043402
• Beilstein Number: 103229
• PubChem SID: 162217665; 24859826
• PubChem CID: 75727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8964169
• LogD (pH = 7.4): 0.8964169
• Log P: 0.8964169
• Molar Refractivity: 26.1679 cm^3
• Polarizability: 10.701802 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-158 °C(lit.)
• Flash Point: 158 °F; 70 °C
• Density: 1.234 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449(lit.)
• Hydrophobicity(logP): 0.484

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C4H7ClO2

DETAILS

Sigma Aldrich - 329991

Packaging
25 g in glass bottle