2-[1-(2-Chloroethyl)butyl]-1,3-dinitro-5-(trifluoromethyl)benzene
Basic information
- CAS
33245-39-5- Standard SMILES
CCCC(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]- InChIKey
ILVJTJUIVGKXNQ-UHFFFAOYSA-N- Molecular formula
- C13H14ClF3N2O4
- Average molar mass
- 354.71 g/mol
- Monoisotopic mass
- 354.0594191
Names & identifiers
- Preferred name
- 2-[1-(2-Chloroethyl)butyl]-1,3-dinitro-5-(trifluoromethyl)benzene
- IUPAC
- 2-(1-chlorohexan-3-yl)-1,3-dinitro-5-(trifluoromethyl)benzene
- English name
- FLUCHLORALIN
- Molecular formula
- C12H13ClF3N3O4
- Molecular weight
- 355.7
Names & synonyms
2-[1-(2-chloroethyl)butyl]-1,3-dinitro-5-(trifluoromethyl)benzenep-Toluidine, N-(2-chloroethyl)-2,6-dinitro-N-propyl-alpha,alpha,alpha-trifluor- o-bas3921bas3920BASALINbas3922bas392hBAS 3922BAS 3921BAS 3920bas3921hbas3924h
Database identifiers
- CAS
33245-39-5- PubChem CID
- 463075
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 401
Physicochemical properties
- Melting point
- 42 · 42-43℃
- Boiling point
- 392.3 · 392.3±42.0 °C(Predicted)
- Density
- 1.4469 · 1.4469 (estimate)
- storage temp.
- 0 · 0-6°C
- pka
- -1.91 · -1.91±0.50(Predicted)
- Merck
- 13 · 13,4146
- BRN
- 2778716 · 2778716
- Henry's Law Constant
- 6.6 · 6.6×10-1 mol/(m3Pa) at 25℃, HSDB (2015)
- InChI
- 1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3
- InChIKey
- MNFMIVVPXOGUMX-UHFFFAOYSA-N
- SMILES
- CCCN(CCCl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 98 UIF19AH9 · 98UIF19AH9
- Pesticides Freedom of Information Act (FOIA)
- Fluchloralin
- EPA Substance Registry System
- Fluchloralin (33245-39-5)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 2
- rtecs
- XU5160000
- ridadr
- UN3077 9/PG 3
- hs_code
- 29214300
- risk_code
- 50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 60-61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P391-P501
- Hazardous Substances Data
- 33245-39-5(Hazardous Substances Data)
Chemistry & industry
Applications
UsesFluchloralin is used as a herbicide.
Additional notes
DefinitionChEBI: Fluchloralin is a C-nitro compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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