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

HCID 69758CAS 721-00-6

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Basic information

Standard SMILES: COC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: OYWDFLIPTKVKKY-UHFFFAOYSA-N
Molecular formula: C9H7NO6
Average molar mass: 225.15 g/mol
Monoisotopic mass: 225.02733694

Names & identifiers

Preferred name: 1,3-Benzodioxole-5-carboxylic acid, 6-nitro-, methyl ester
IUPAC: methyl 6-nitro-1,3-benzodioxole-5-carboxylate
English name: 6-Nitro-1,3-benzodioxole-5-carboxylic acid methyl ester
Molecular formula: C9H7NO6
Molecular weight: 225.15

Names & synonyms

721-00-6Methyl 6-nitro-1,3-benzodioxole-5-carboxylateMethyl 3,4-methylenedioxy-6-nitrobenzoate1,3-Benzodioxole-5-carboxylic acid, 6-nitro-, methyl esterT8DH88F42WNSC 59448NSC-59448DTXSID3061055Methyl 2-nitro-4,5-methylenedioxybenzoateRefChem:72475DTXCID3047217OYWDFLIPTKVKKY-UHFFFAOYSA-N

Show more names

6-Nitro-1,3-benzodioxole-5-carboxylic acid methyl ester6-Nitro-benzo[1,3]dioxole-5-carboxylic acid methyl ester

Methyl 6-nitrobenzo[d][1,3]dioxole-5-carboxylatePiperonylic acid, 6-nitro-, methyl esterMETHYL 6-NITRO-2H-1,3-BENZODIOXOLE-5-CARBOXYLATEMFCD00022954methyl 6-nitro-2H-benzo[d]1,3-dioxolene-5-carboxylateNSC59448UNII-T8DH88F42WOprea1_043864

Database identifiers

CAS: 721-00-6
PubChem CID: 69758
DTXSID: DTXSID3061055
ChEMBL: CHEMBL1456335
UNII: T8DH88F42W
Nikkaji: J421.526E

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 90.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 301

Physicochemical properties

Melting point: 102.5 °C · 102.5 °C(Solv: methanol (67-56-1))
Boiling point: 345.5 · 345.5±42.0 °C(Predicted)
Density: 1.497 · 1.497±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
Appearance: Light yellow to brown Solid
FDA UNII: 8 DH88F42W · T8DH88F42W
EPA Substance Registry System: 1 · 1,3-Benzodioxole-5-carboxylic acid, 6-nitro-, methyl ester (721-00-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
TSCA: TSCA listed