4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane
Properties
- Molecular formula
- C6H11ClO2
- Molar mass
- 150.60 g/mol
- Exact mass
- 150.0448 Da
- Density
- 1.109 g/mL (at 16 °C)
- Boiling point
- 157 °C (at 767 Torr)
- logP
- 1.38Crippen estimate
- Polar surface area
- 18.5 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H301 Toxic if swallowed100% of notifiers
Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P316, P303+P361+P353, P321, P330, P370+P378, P403+P235, P405, P501
Identifiers
CAS number
4362-40-7SMILES
CC1(C)OCC(CCl)O1InChIKey
BNPOTXLWPZOESZ-UHFFFAOYSA-NInChI
InChI=1S/C6H11ClO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4H2,1-2H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.73 (quint, J = 7.0 Hz, 1H), 4.10 (d, J = 7.0 Hz, 2H), 3.86 (d, J = 7.0 Hz, 2H), 1.52 (s, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 121.2, 81.8, 71.8, 47.0, 28.9.[M + H]+
[M + H]+ Calcd for C6H12ClO2 151.0520[M + Na]+
[M + Na]+ Calcd for C6H11ClNaO2 173.0340[M − H]−
[M − H]− Calcd for C6H10ClO2 149.0375Elemental analysis
Anal. Calcd for C6H11ClO2: C, 47.85; H, 7.36.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- 1,3-Dioxolane, 4-(chloromethyl)-2,2-dimethyl-
- 1-Chloro-2,3-O-isopropylidenepropane
- (±)-4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane
Work with 4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Solketal100-79-856 % similar
(R)-Solketal14347-78-556 % similar
(+)-Solketal22323-82-656 % similar
(4S)-(+)-4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-dioxolane32233-43-552 % similar
4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-dioxolane5754-34-752 % similar
1,2:5,6-Di-O-isopropylidene-D-mannitol1707-77-343 % similar
(R)-2,2-Dimethyl-1,3-dioxolane-4-carbaldehyde15186-48-842 % similar
(4S)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde22323-80-442 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.