N-(2H-1,3-Benzodioxol-5-yl)acetamide

HCID 98688

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Basic information

CAS: 13067-19-1
Standard SMILES: CC(=O)Nc1ccc2c(c1)OCO2
InChIKey: CGLCDOZYDURWIG-UHFFFAOYSA-N
Molecular formula: C9H9NO3
Average molar mass: 179.17 g/mol
Monoisotopic mass: 179.05824315

Names & identifiers

Preferred name: N-(2H-1,3-Benzodioxol-5-yl)acetamide
IUPAC: N-(1,3-benzodioxol-5-yl)acetamide
English name: 3',4'-Methylenedioxyacetanilide
Molecular formula: C9H9NO3
Molecular weight: 179.17

Names & synonyms

N-(2H-1,3-benzodioxol-5-yl)acetamideRefChem:825726653-925-213067-19-13',4'-MethylenedioxyacetanilideN-(benzo[d][1,3]dioxol-5-yl)acetamideN-(1,3-Benzodioxol-5-yl)acetamideN-1,3-Benzodioxol-5-ylacetamideMFCD00043583Acetamide, N-1,3-benzodioxol-5-yl-N-Benzo[1,3]dioxol-5-yl-acetamide3,4-methylenedioxyacetanilide

Show more names

TIMTEC-BB SBB0078665-ACETAMIDO-1,3-BENZODIOXOLEn-1,3-benzodioxol-5-yl-acetamid

N-BENZO(1,3)DIOXOL-5-YL-ACETAMIDE3,4-Methylenedioxy acetanilide5-acetamino-1,3-benzodioxoleNSC1591133',4-METHYLENEDIOXYACETANILIDEEnamine_002032Oprea1_643705Oprea1_775361

Database identifiers

CAS: 13067-19-1
PubChem CID: 98688
DTXSID: DTXSID70156669
ChEMBL: CHEMBL1451848
EC Number: 653-925-2
Nikkaji: J2.353.960H

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 47.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 207

Physicochemical properties

Melting point: 135 · 135-136 °C
Boiling point: 367.4 · 367.4±31.0 °C(Predicted)
Density: 1.34 · 1.340±0.06 g/cm3(Predicted)
pka: 14.07 · 14.07±0.20(Predicted)
InChI: InChI=1S/C9H9NO3/c1-6(11)10-7-2-3-8-9(4-7)13-5-12-8/h2-4H,5H2,1H3,(H,10,11)
InChIKey: CGLCDOZYDURWIG-UHFFFAOYSA-N
SMILES: C(NC1=CC=C2OCOC2=C1)(=O)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501