6-Nitro-1,3-benzodioxole-5-carboxylic acid

HCID 246435

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Basic information

CAS: 716-32-5
Standard SMILES: O=C(O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: XQJWBDDLVCMLAB-UHFFFAOYSA-N
Molecular formula: C8H5NO6
Average molar mass: 211.13 g/mol
Monoisotopic mass: 211.01168688

Names & identifiers

Preferred name: 6-Nitro-1,3-benzodioxole-5-carboxylic acid
IUPAC: 6-nitro-1,3-benzodioxole-5-carboxylic acid
English name: 6-Nitro-1,3-benzodioxole-5-carboxylic acid
Molecular formula: C8H5NO6
Molecular weight: 211.13

Names & synonyms

716-32-56-Nitro-1,3-benzodioxole-5-carboxylic acidRefChem:10740936-NITROBENZO[D][1,3]DIOXOLE-5-CARBOXYLIC ACIDMFCD062031486-NITRO-BENZO[1,3]DIOXOLE-5-CARBOXYLIC ACID6-NITRO-2H-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID6-nitro-1,3-dioxaindane-5-carboxylic acidNSC59447Piperonylic acid, 5-nitro-6-NITRO-1,3-BENZODIOXOLE-5-CARBOXYLICACIDSCHEMBL1446429

Show more names

1,3-Benzodioxole-5-carboxylic acid, 6-nitro-

DTXSID80992151AAA71632NSC-59447STK6919055-carboxy-6-nitro-1,3-benzodioxoleAKOS005603932AB231614,5-methylenedioxy-2-nitrobenzoic acid

Database identifiers

CAS: 716-32-5
PubChem CID: 246435
DTXSID: DTXSID80992151
Nikkaji: J1.401.960J

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 102 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 287

Physicochemical properties

Melting point: 165 · 165-166 °C
Boiling point: 404 · 404.0±45.0 °C(Predicted)
Density: 1.689 · 1.689±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 2.34 · 2.34±0.20(Predicted)
Appearance: Light yellow to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H315-H319-H332-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501