2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate

HCID 235097

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Basic information

CAS: 7305-59-1
Standard SMILES: Cc1ccc(S(=O)(=O)OCC2COC(C)(C)O2)cc1
InChIKey: SRKDUHUULIWXFT-UHFFFAOYSA-N
Molecular formula: C13H18O5S
Average molar mass: 286.35 g/mol
Monoisotopic mass: 286.08749468

Names & identifiers

Preferred name: 2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
IUPAC: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
English name: 2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
Molecular formula: C13H18O5S
Molecular weight: 286.35

Names & synonyms

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonateRefChem:441232628-104-77305-59-1(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonateD,L-Tosylisopropylideneglycerol(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzene-1-sulfonateNSC36147MFCD00063232Solketal TosylateNSC 361472,2-dimethyl-4-tosyloxymethyl-1,3-dioxolane

Show more names

Landiolol Impurity 146DL-Tosylisopropylideneglycerol1,2-Isopropylidenedioxy-3-tosyloxypropane2,2-dimethyl-1,3-dioxolan-4-ylmethyl P-toluenesul2,2-DiMethyl-1,3-dioxolane-4-Methanol p-Toluenesulfonate(+/-)-1,2-(Isopropylidene)glycerol 3-(p-Toluenesulfonate)

SCHEMBL411517(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate #(S)-(+)-2,2-Dimethyl-1,3-dioxolane-4-ylmethyl- p-toluenesulfonate(R)-(2,2-Dimethyl-1,3-dioxolan-4-yl)-methyl 4-methylbenzenesulfonateSRKDUHUULIWXFT-UHFFFAOYSA-DTXSID101347171NSC-36147SBB037917

Database identifiers

CAS: 7305-59-1
PubChem CID: 235097
DTXSID: DTXSID101347171
EC Number: 628-104-7
Nikkaji: J686.668I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 70.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 390

Physicochemical properties

Melting point: 47 · 47-49 °C (lit.)
Boiling point: 400.1 · 400.1±25.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
solubility: Chloroform,
form: Solid
color: White
InChI: 1S/C13H18O5S/c1-10-4-6-12(7-5-10)19(14,15)17-9-11-8-16-13(2,3)18-11/h4-7,11H,8-9H2,1-3H3
InChIKey: SRKDUHUULIWXFT-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)S(=O)(=O)OCC2COC(C)(C)O2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.