Basic information
- CAS
400-98-6- Standard SMILES
Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]- InChIKey
ATXBGHLILIABGX-UHFFFAOYSA-N- Molecular formula
- C7H5F3N2O2
- Average molar mass
- 206.12 g/mol
- Monoisotopic mass
- 206.03031206
Names & identifiers
- Preferred name
- Benzenamine, 2-nitro-4-(trifluoromethyl)-
- IUPAC
- 2-nitro-4-(trifluoromethyl)aniline
- English name
- 4-Amino-3-nitrobenzotrifluoride
- Molecular formula
- C7H5F3N2O2
- Molecular weight
- 206.12
Names & synonyms
2-Nitro-4-(trifluoromethyl)anilineBenzenamine, 2-nitro-4-(trifluoromethyl)-EINECS 206-926-3AI3-26186DTXSID6074912ATXBGHLILIABGX-UHFFFAOYSA-NSC 9429NSC 13396RefChem:561698DTXCID7039703InChI=1/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2400-98-6
Show more names
BUTTPARK 75\04-39TIMTEC-BB SBB0034882-NITRO-ALPHA,ALPHA,A3-NITRO-4-AMINOBENZOTRIFLUORIDE3-nitro-4-aminotrifluorotoluene4-TRIFLUOROMETHYL 2-NITROANILINE4-Amino-3-nitrobenzotrifluoride98%
4-Amino-3-nitrobenzotrifluorideMFCD000071552-Nitro-4-trifluoromethylanilineAniline, 2-nitro-4-trifluoromethyl-2-Nitro-4-trifluoromethyl-phenylamineJCH7KWT394NSC-9429NSC-13396
Database identifiers
- CAS
400-98-6- PubChem CID
- 67865
- DTXSID
DTXSID6074912- UNII
- JCH7KWT394
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 226
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 105 · 105-106 °C(lit.)
- Boiling point
- 265.6 · 265.6±40.0 °C(Predicted)
- Density
- 1.4711 · 1.4711 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- soluble in Methanol,Toluene
- pka
- -2.54 · -2.54±0.10(Predicted)
- form
- Crystals or Crystalline Powder
- color
- Yellow to golden
- BRN
- 650808 · 650808
- InChI
- InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
- InChIKey
- ATXBGHLILIABGX-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(C(F)(F)F)C=C1[N+]([O-])=O
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN2811
- hs_code
- 29214300
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37
- hazard_class
- 6.1
- Storage Class
- 13 - Non Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 2-nitro-4-(trifluoromethyl)-: INACTIVE
Applications
Uses4-Amino-3-nitrobenzotrifluoride can be used as pharmaceutical and pesticide intermediates.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
38 records
Compound notes
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