Inherent Properties, Identifiers and References
ChemSpider ID: 8130
Empirical Formula: C8H6O3
Molecular Weight: 150.1314
Nominal Mass: 150 Da
Average Mass: 150.1314 Da
Monoisotopic Mass: 150.031694 Da
Quick Links: Permalink Similar Isomers
Systematic Name:
SMILES: O=Cc1ccc2OCOc2c1
InChI:
InChIKey: -
(Details...) Original Reference(s)
Data SourceExternal ID(s)
UsefulChemUC0142
(Details...) Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,3-Benzo​dioxole-5​-carbalde​hyde

1,3-Benzo​dioxole-5​-carboxal​dehyde

120-57-0 [RN]

204-409-7 [EINECS/ELINCS]

3,4-(Meth​ylenediox​y)benzald​ehyde

3,4-Methy​lenedioxy​benzaldeh​yde

5-Formyl-​1,3-benzo​dioxole

Benzaldeh​yde, 3,4-​(methylen​edioxy)-

Dioxymeth​yleneprot​ocatechui​c Aldehyde

Heliotrop​in [Wiki]

More...
(Details...) Predicted Properties
LogP: ACD/LogP: 1.05
ALOGPS: 0.79 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.05 ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 5.5): 3.7 ACD/BCF (pH 7.4): 3.7
ACD/KOC (pH 5.5): 88.76 ACD/KOC (pH 7.4): 88.76
#H bond acceptors: 3 #H bond donors: 0
#Freely Rotating Bonds: 1 Polar Surface Area: 35.53 Å2
Index of Refraction: 1.614 Molar Refractivity: 39.16 cm3
Molar Volume: 112.2 cm3 Polarizability: 15.52 10-24cm3
Surface Tension: 56.4 dyne/cm Density: 1.337 g/cm3
Flash Point: 103.6 °C Enthalpy of Vaporization: 50.11 kJ/mol
Boiling Point: 263.3 °C at 760 mmHg Vapour Pressure: 0.0104 mmHg at 25°C
(Details...) Spectra
Type: HNMR
Comments: Dr. Jean-Claude Bradley's laboratory at Drexel University
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