2-(4-chlorobutyl)-1,3-dioxolane

• ChemBase ID: 152586
• Molecular Formular: C7H13ClO2
• Molecular Mass: 164.62992
• Monoisotopic Mass: 164.06040734
• SMILES: C1COC(O1)CCCCCl
• Canonical SMILES: ClCCCCC1OCCO1
• InChI: InChI=1S/C7H13ClO2/c8-4-2-1-3-7-9-5-6-10-7/h7H,1-6H2
• InChIKey: GFTDGDAKGDUYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobutyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(4-chlorobutyl)-1,3-dioxolane
• Synonyms: 5-Chloro-n-valeraldehyde ethylene acetal; 2-(4-Chlorobutyl)-1,3-dioxolane; 5-氯-n-戊醛乙烯缩醛; 2-(4-氯丁基)-1,3-二氧戊环

Database IDs

• CAS Number: 118336-86-0
• MDL Number: MFCD00043136
• Beilstein Number: 4304948
• PubChem SID: 162246731; 24854417
• PubChem CID: 5163683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6896065
• LogD (pH = 7.4): 1.6896065
• Log P: 1.6896065
• Molar Refractivity: 40.3893 cm^3
• Polarizability: 16.152023 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-58 °C/0.1 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.109 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.457

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C7H13ClO2

DETAILS

Sigma Aldrich - 24045

Packaging
5, 25 mL in glass bottle