4-((1-Ethylpropyl)amino)-2-methyl-3,5-dinitrobenzyl alcohol
Basic information
- CAS
56750-76-6- Standard SMILES
CCC(CC)Nc1c([N+](=O)[O-])cc(CO)c(C)c1[N+](=O)[O-]- InChIKey
JXPNNQHCFMKVHK-UHFFFAOYSA-N- Molecular formula
- C13H19N3O5
- Average molar mass
- 297.31 g/mol
- Monoisotopic mass
- 297.13247072
Names & identifiers
- Preferred name
- 4-((1-Ethylpropyl)amino)-2-methyl-3,5-dinitrobenzyl alcohol
- IUPAC
- [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
- English name
- 4-[(1-Ethylpropyl)amino]-2-methyl-3,5-dinitrobenzenemethanol
- Molecular formula
- C13H19N3O5
- Molecular weight
- 297.31
Names & synonyms
4-[(1-ethylpropyl)amino]-2-methyl-3,5-dinitrobenzyl alcohol4-((1-Ethylpropyl)amino)-2-methyl-3,5-dinitrobenzyl alcoholRefChem:50878556750-76-64-[(1-Ethylpropyl)amino]-2-methyl-3,5-dinitrobenzenemethanolBenzenemethanol, 3,5-dinitro-4-((1-ethylpropyl)amino)-2-methyl-Pendimethalin-4-hydroxymethyl{2-methyl-3,5-dinitro-4-[(pentan-3-yl)amino]phenyl}methanol3,5-Dinitro-4-((1-ethylpropyl)amino)-2-methylbenzenemethanolBenzenemethanol, 4-[(1-ethylpropyl)amino]-2-methyl-3,5-dinitro-[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol4-Hydroxymethyl Pendimethalin
Show more names
Cariprazine Impurity 23Pendimethalin MetabolitePendimethalin hydroxymethyl
(2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl)methanol4-[(1-Ethylpropyl)amino]-2-methyl-3,5-dinitrobenzenemethanol; 4-(Hydroxymethyl)pendimethalin; 4-[(1-Ethylpropyl)amino]-2-methyl-3,5-dinitrobenzyl alcohol; a4-Hydroxypendimethalin4-(Hydroxymethyl)pendimethalinB5732HV5JSHydroxymethyl pendimethalin, 4-DTXSID7074741MFCD01657415AKOS037646810
Database identifiers
- CAS
56750-76-6- PubChem CID
- 533681
- DTXSID
DTXSID7074741- UNII
- B5732HV5JS
- Nikkaji
- J124.972J
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 364
Experimental & physicochemical properties
PesticidesPesticide degradation product
Physicochemical properties
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
USGS Health-Based Screening Levels for Evaluating Water-Quality
4-(Hydroxymethyl)pendimethalin
Pesticide degradation product
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses4-Hydroxymethyl Pendimethalin is a metabolite of pendimethalin (P221900), a herbicide.
Suppliers
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Related reactions
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Compound notes
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