Benzenemethanol, 2,4,6-trimethoxy-3-nitro-, acetate (ester)

HCID 148397

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Basic information

CAS: 40870-67-5
Standard SMILES: COc1cc(OC)c([N+](=O)[O-])c(OC)c1COC(C)=O
InChIKey: BPIUFZIFQAGBIQ-UHFFFAOYSA-N
Molecular formula: C12H15NO7
Average molar mass: 285.25 g/mol
Monoisotopic mass: 285.08485182

Names & identifiers

Preferred name: Benzenemethanol, 2,4,6-trimethoxy-3-nitro-, acetate (ester)
IUPAC: (2,4,6-trimethoxy-3-nitrophenyl)methyl acetate

Names & synonyms

40870-67-5Benzenemethanol, 2,4,6-trimethoxy-3-nitro-, acetate (ester)(2,4,6-trimethoxy-3-nitrophenyl)methyl acetate2,4,6-Trimethoxy-3-nitrobenzenemethanol acetate (ester)DTXSID50193850

Database identifiers

CAS: 40870-67-5
PubChem CID: 148397
DTXSID: DTXSID50193850

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 99.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 20
Formal charge: 0
Complexity: 343

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