7-Chloro-1,3-dioxaindane-5-carbaldehyde

HCID 676492CAS 88525-51-3

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Basic information

Standard SMILES: O=Cc1cc(Cl)c2c(c1)OCO2
InChIKey: SFBUWLLIFJURHG-UHFFFAOYSA-N
Molecular formula: C8H5ClO3
Average molar mass: 184.57 g/mol
Monoisotopic mass: 183.9927217

Names & identifiers

Preferred name: 7-Chloro-1,3-dioxaindane-5-carbaldehyde
IUPAC: 7-chloro-1,3-benzodioxole-5-carbaldehyde
English name: 7-Chloro-1,3-benzodioxole-5-carbaldehyde
Molecular formula: C8H5ClO3
Molecular weight: 184.58

Names & synonyms

7-Chloro-1,3-dioxaindane-5-carbaldehydeRefChem:546006101-556-888525-51-37-chlorobenzo[d][1,3]dioxole-5-carbaldehyde7-Chloro-benzo[1,3]dioxole-5-carbaldehyde7-chloro-1,3-benzodioxole-5-carbaldehyde7-chloro-2H-1,3-benzodioxole-5-carbaldehydeMFCD011248651,3-Benzodioxole-5-carboxaldehyde,7-chloro-7-chloro-2H-benzo[d]1,3-dioxolane-5-carbaldehydeSCHEMBL352807

Show more names

DTXSID40350298SFBUWLLIFJURHG-UHFFFAOYSA-NNDA52551SBB027803STK935288AKOS000274445SY143752VS-09137

Database identifiers

CAS: 88525-51-3
PubChem CID: 676492
DTXSID: DTXSID40350298
EC Number: 101-556-8

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 185

Physicochemical properties

Boiling point: 296.3 · 296.3±40.0 °C(Predicted)
Density: 1.485 · 1.485±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
Appearance: Off-white to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P362-P501