2-(3-chloropropyl)-2-methyl-1,3-dioxolane

• ChemBase ID: 137399
• Molecular Formular: C7H13ClO2
• Molecular Mass: 164.62992
• Monoisotopic Mass: 164.06040734
• SMILES: CC1(OCCO1)CCCCl
• Canonical SMILES: ClCCCC1(C)OCCO1
• InChI: InChI=1S/C7H13ClO2/c1-7(3-2-4-8)9-5-6-10-7/h2-6H2,1H3
• InChIKey: OFERIRWCHSOJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-2-methyl-1,3-dioxolane
• IUPAC Traditional name: 2-(3-chloropropyl)-2-methyl-1,3-dioxolane
• Synonyms: 5-Chloro-2-pentanone ethylene ketal; 2-(3-Chloropropyl)-2-methyl-1,3-dioxolane; 2-(3-氯丙基)-2-甲基-1,3-二氧戊环; 5-氯-2-戊酮乙烯缩酮

Database IDs

• CAS Number: 5978-08-5
• EC Number: 227-776-5
• MDL Number: MFCD00003217
• Beilstein Number: 104617
• PubChem SID: 24849143; 162231662
• PubChem CID: 80079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4931005
• LogD (pH = 7.4): 1.4931005
• Log P: 1.4931005
• Molar Refractivity: 40.8101 cm^3
• Polarizability: 16.152023 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-76 °C/7 mmHg(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 1.094 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449(lit.)

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: 97%
• Empirical Formula (Hill Notation): C7H13ClO2

DETAILS

Sigma Aldrich - 151556

Packaging
5, 25 g in glass bottle