Nitrothal-isopropyl
Basic information
- CAS
10552-74-6- Standard SMILES
CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1- InChIKey
VJAWBEFMCIINFU-UHFFFAOYSA-N- Molecular formula
- C14H17NO6
- Average molar mass
- 295.29 g/mol
- Monoisotopic mass
- 295.10558726
Overview
Nitrothal-isopropyl is a nitrobenzoic acid, an isopropyl ester and a diester.
Names & identifiers
- Preferred name
- Nitrothal-isopropyl
- IUPAC
- dipropan-2-yl 5-nitrobenzene-1,3-dicarboxylate
- English name
- Nitrothal-isopropyl
- Molecular formula
- C14H17NO6
- Molecular weight
- 295.29
Names & synonyms
Nitrothal-isopropylDiisopropyl 5-nitroisophthalateNitrothale-isopropylNitrothale-isopropyl [French]Nitrothal-isopropyl [BSI:ISO]DTXSID5037579UNII-U6ZG3TTM2SU6ZG3TTM2SNitrothal-isopropyl [ISO]Bis(1-methylethyl) 5-nitro-1,3-benzenedicarboxylateEINECS 234-139-5Nitrothol isopropyl
Show more names
KUMULANPALLINALNirothaleBAS-30000Nitrothal-isopNitrothal-isopropyGlycerol Impurity 127
Isophthalic acid, 5-nitro-, diisopropyl ester1,3-Benzenedicarboxylic acid, 5-nitro-, bis(1-methylethyl) esterDTXCID3017579BAS 30000FRefChem:166152VJAWBEFMCIINFU-UHFFFAOYSA-N10552-74-6dipropan-2-yl 5-nitrobenzene-1,3-dicarboxylate
Database identifiers
- CAS
10552-74-6- PubChem CID
- 43704
- DTXSID
DTXSID5037579- ChEMBL
CHEMBL1892508- ChEBI
CHEBI:82026
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 371
Physicochemical properties
- Melting point
- 65 ℃ · 65℃
- Boiling point
- 397.9 · 397.9±22.0 °C(Predicted)
- Density
- 1.21 · 1.210±0.06 g/cm3(Predicted)
- Flash point
- 100 °C · 100 °C
- storage temp.
- 0 · 0-6°C
- Henry's Law Constant
- 5.7 · 5.7×102 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- Major Application
- agricultureenvironmental
- InChI
- 1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3
- InChIKey
- VJAWBEFMCIINFU-UHFFFAOYSA-N
- SMILES
- CC(C)OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)OC(C)C
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 ZG3TTM2S · U6ZG3TTM2S
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.
Not Classified
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- rtecs
- CZ4330000
- hs_code
- 29173990
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesNitrothal-isopropyl is a pesticide.
Additional notes
DefinitionChEBI: Nitrothal-isopropyl is a nitrobenzoic acid, an isopropyl ester and a diester.
Suppliers
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Related reactions
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Compound notes
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