6-Chloro-2,4-dinitroaniline
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Basic information
- CAS
3531-19-9- Standard SMILES
Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
LHRIICYSGQGXSX-UHFFFAOYSA-N- Molecular formula
- C6H4ClN3O4
- Average molar mass
- 217.57 g/mol
- Monoisotopic mass
- 216.98903329
Names & identifiers
- Preferred name
- 6-Chloro-2,4-dinitroaniline
- IUPAC
- 2-chloro-4,6-dinitroaniline
- English name
- 2-Chloro-4,6-dinitroaniline
- Molecular formula
- C6H4ClN3O4
- Molecular weight
- 217.57
Names & synonyms
2-Chloro-4,6-dinitroaniline3531-19-96-Chloro-2,4-dinitroanilineBenzenamine, 2-chloro-4,6-dinitro-QJ874UC2KKDTXSID6063062RefChem:541472DTXCID2038994222-564-9(2-chloro-4,6-dinitrophenyl)amineMFCD000071472,4-dinitro-6-chloroaniline
Show more names
2-Chloro-4,6-dinitroTIMTEC-BB SBB003373TIMTEC-BB SBB003374CHLORODINITROANILINE6-CHLORO-2,4-DINITROLABOTEST-BB LT001597572-Chlor-4,6-dinitroanilinPendimethalin Impurity 204-CHLORO-2,6-DINITROANILINE
ANILINE, 6-CHLORO-2,4-DINITRO-ANILINE, 2-CHLORO-4,6-DINITRO-F0020-18066-chloro-2,4-dinitrophenylamine6-Chloro-2,4-dinitroanileneCCRIS 3112EINECS 222-564-9BRN 2463157
Database identifiers
- CAS
3531-19-9- PubChem CID
- 19052
- DTXSID
DTXSID6063062- UNII
- QJ874UC2KK
- EC Number
- 222-564-9
- Nikkaji
- J38.262K
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 250
Experimental & physicochemical properties
Chemical ClassesTextile
Physicochemical properties
- Melting point
- 157 · 157-159 °C(lit.)
- Boiling point
- 280 °C · 280°C (rough estimate)
- Density
- 2.041 · 2.0410 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- pka
- -6.83 · -6.83±0.10(Predicted)
- form
- powder
- InChI
- InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
- InChIKey
- LHRIICYSGQGXSX-UHFFFAOYSA-N
- SMILES
- C1(N)=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1Cl
- CAS DataBase Reference
- 3531 · 3531-19-9(CAS DataBase Reference)
- FDA UNII
- 874 UC2KK · QJ874UC2KK
- EPA Substance Registry System
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
Danger
H300 (88.6%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (88.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BX9250000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29214200
- risk_code
- 20/21/22-36/37/38-51/53-33-26/27/28
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08,GHS09
- hazard_code
- Xn,N,T+
- safety_code
- 26-28-36/37/39-45-61-36/37
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 2-chloro-4,6-dinitro-: ACTIVE
Applications
Uses6-Chloro-2,4-dinitroaniline is a useful aromatic building block, and has aquatic toxicity properties.
General Description6-chloro-2,4-dinitroaniline exists in three polymorphic forms which can be separated on the basis of their mechanical properties.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
15 records
Compound notes
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