2-Isopropyl-4,6-dinitrophenol
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Basic information
- CAS
118-95-6- Standard SMILES
CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O- InChIKey
HBYHYLBZPLCIEE-UHFFFAOYSA-N- Molecular formula
- C9H10N2O5
- Average molar mass
- 226.19 g/mol
- Monoisotopic mass
- 226.05897142
Overview
See also: Isopropyldinitrophenol (annotation moved to).
Names & identifiers
- Preferred name
- 2-Isopropyl-4,6-dinitrophenol
- IUPAC
- 2,4-dinitro-6-propan-2-ylphenol
- English name
- isopropyldinitrophenol
- Molecular formula
- C9H10N2O5
- Molecular weight
- 226.1861
Names & synonyms
2-Isopropyl-4,6-dinitrophenolPhenol, (1-methylethyl)dinitro-EINECS 249-592-4DinitroisopropylphenolIsopropyl4,6dinitrophenolRefChem:4738882,4Dinitro6isopropylphenol4,6Dinitro2isopropylphenolPhenol, 2,4dinitro6isopropylPhenol, 2isopropyl4,6dinitroPhenol, 2(1methylethyl)4,6dinitroMotylkopielik
Show more names
isopropyldinitrophenol(1-Methylethyl)dinitrophenol2,3-dinitro-4-propan-2-ylphenol
2,4-Dinitro-6-isopropylphenolDNPP118-95-6Isopropyl-4,6-dinitrophenolDinitro-iso-propylphenol4,6-Dinitro-2-isopropylphenolPhenol, 2-isopropyl-4,6-dinitro-Phenol, 2-(1-methylethyl)-4,6-dinitro-
Database identifiers
- CAS
118-95-6、29385-11-3- PubChem CID
- 67056
- DTXSID
DTXSID6074463- UNII
- 8FQ7F2ND56
- Nikkaji
- J1.599.557B
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 283
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrophenols
LogP3.1
Vapor Pressure0.00000166 [mmHg]
Physicochemical properties
- Henry's Law Constant
- 1.1 · 1.1×103 mol/(m3Pa) at 25℃, Wang et al. (2017)
- EPA Substance Registry System
- Phenol, (1-methylethyl)dinitro- (29385-11-3)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryDermal lethal-dose (rabbit) for 60% mortality = 100 mg/kg; Dermal lethal-dose (rat) for 80% mortality = 300 mg/kg; [RTECS] See Dinitrophenol.
Toxicology
Toxicity DataLC33 (cat) = 325 mg/m3/4hr
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, (1-methylethyl)dinitro-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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