CAS 5780-07-4 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- (HCID 22016)

Overview

1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- has been reported in Magnolia denudata with data available.

Names & identifiers

Preferred name: 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-
IUPAC: 7-methoxy-1,3-benzodioxole-5-carbaldehyde
English name: MYRISTICIN ALDEHYDE
Molecular formula: C9H8O4
Molecular weight: 180.16

Names & synonyms

5780-07-41,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-Myristicinaldehyde7-Methoxybenzo-1,3-dioxole-5-carboxaldehydeDTXSID9064001EINECS 227-304-8AI3-242907-METHYOXY-1,3-BENZODIOXOLE-5-CARBOXALDEHYDERefChem:413847DTXCID3042265227-304-8Myristicin aldehyde

Show more names

7-methoxy-3-benzodioxole-5-carboxaldehyde5-Methoxypiperonal , (Myristicin Aldehyde)5-Methoxy-3,4-(methylenedioxy)benzaldehyde3,4-(Methylenedioxy)-5-methoxybenzaldehyde

5-methoxypiperonal7-METHOXYBENZO[D][1,3]DIOXOLE-5-CARBALDEHYDE3-Methoxy-4,5-methylenedioxybenzaldehyde7-Methoxy-1,3-benzodioxole-5-carbaldehyde3-Methoxypiperonal7-methoxy-1,3-benzodioxole-5-carboxaldehyde7-Methoxy-benzo[1,3]dioxole-5-carbaldehyde7-methoxy-2H-1,3-benzodioxole-5-carbaldehyde

Database identifiers

CAS: 5780-07-4
PubChem CID: 22016
DTXSID: DTXSID9064001
ChEMBL: CHEMBL3577782
UNII: 5NVX6YPV6E
EC Number: 227-304-8
Nikkaji: J218.042A

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 44.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 194

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 130 · 130-132°C
Boiling point: 110 · 110-115 °C(Press: 0.5 Torr)
Density: 1.321 · 1.321±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: solid
Appearance: Off-white to yellow Solid
Water Solubility: Insoluble in water.
Sensitive: Air Sensitive
BRN: 384077 · 384077
InChI: 1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3
InChIKey: LOFRBHZYZCIOJO-UHFFFAOYSA-N
SMILES: COc1cc(C=O)cc2OCOc12
LogP: 1.31 · 1.310 (est)
CAS DataBase Reference: 5780 · 5780-07-4(CAS DataBase Reference)
EPA Substance Registry System: 1 · 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- (5780-07-4)
UNSPSC Code: 12352212 · 12352212
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 233 · P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
TSCA: TSCA listed
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Aquatic Chronic 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Safety data

wgk: WGK 3
tsca: TSCA listed
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Aquatic Chronic 2
Precautionary statements: P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-: INACTIVE

Applications

Uses5-Methoxypiperonal is used in the synthesis of oxazole combretastatin A-4 analogs showing anti-tumor activity. It is also used in the synthesis of endothelin-A antagonist ABT-546, and further in the synthesis of antidepressant rolipram.