4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane

• ChemBase ID: 100990
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: C1(OC(CO1)CCl)(C)C
• Canonical SMILES: ClCC1COC(O1)(C)C
• InChI: InChI=1S/C6H11ClO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4H2,1-2H3
• InChIKey: BNPOTXLWPZOESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane
• IUPAC Traditional name: 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane
• Synonyms: 4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane; 4-Chloromethyl-2,2-dimethyl-1,3-dioxolane; 4-Chloromethyl-2,2-dimethyl-1,3-dioxolane; 4-氯甲基-2,2-二甲基-1,3-二噁烷

Database IDs

• CAS Number: 4362-40-7
• EC Number: 224-452-5
• MDL Number: MFCD00046097
• PubChem SID: 24879130; 162087471
• PubChem CID: 20374

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2180024
• LogD (pH = 7.4): 1.2180024
• Log P: 1.2180024
• Molar Refractivity: 35.7741 cm^3
• Polarizability: 14.329616 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Boiling Point: 156-158 °C(lit.)
• Flash Point: 127.4 °F; 53 °C
• Density: 1.063 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)

Safety Information

• RTECS: JH6950000
• European Hazard Symbols: Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-25
• Safety Statements: 16-23-26-36/37/39
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 1992 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H11ClO2

DETAILS

Sigma Aldrich - 550604

Packaging
25 g in glass bottle