1-[(3-Methylbutoxy)methyl]-3-nitrobenzene

HCID 14330147

Notes Reactions

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Basic information

CAS: 116440-40-5
Standard SMILES: CC(C)CCOCc1cccc([N+](=O)[O-])c1
InChIKey: RUNUPAYXCRHBDZ-UHFFFAOYSA-N
Molecular formula: C12H17NO3
Average molar mass: 223.27 g/mol
Monoisotopic mass: 223.1208434

Names & identifiers

Preferred name: 1-[(3-Methylbutoxy)methyl]-3-nitrobenzene
IUPAC: 1-(3-methylbutoxymethyl)-3-nitrobenzene

Names & synonyms

116440-40-51-[(3-Methylbutoxy)methyl]-3-nitrobenzeneSCHEMBL9506155DTXSID805590211-(3-methylbutoxy)methyl-3-nitrobenzene(3-Nitrophenyl) methanol, 3-methylbutyl ether

Database identifiers

CAS: 116440-40-5
PubChem CID: 14330147
DTXSID: DTXSID80559021

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 213

Related reactions

5 records

New reaction record

HRID 197824As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 359605As productuspto-grants-1991_03

HRID 670366As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 2073680As productuspto-grants-1990_04

HRID 2073681As reactantuspto-grants-1990_04

Compound notes

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