2,6-Dinitroaniline

HCID 69070CAS 606-22-4

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Basic information

Standard SMILES: Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIKey: QFUSCYRJMXLNRB-UHFFFAOYSA-N
Molecular formula: C6H5N3O4
Average molar mass: 183.12 g/mol
Monoisotopic mass: 183.02800564

Names & identifiers

Preferred name: 2,6-Dinitroaniline
IUPAC: 2,6-dinitroaniline
English name: 2,6-Dinitroaniline
Molecular formula: C6H5N3O4
Molecular weight: 183.12

Names & synonyms

2,6-Dinitroaniline606-22-4Benzenamine, 2,6-dinitro-2,6-DinitrobenzenamineAniline, 2,6-dinitro-CCRIS 3108EINECS 210-108-1NSC 93399BRN 22148868W27G0QBD7AI3-52363NSC-93399

Show more names

NCI-C607532.6-Dinitr6-Dinitroaniline2，6-Dinitroanilin202,6-DINITROANILINELecithin Impurity 212,6-Dinitroaniline,98%

DTXSID702094022,6-DINITROANILINE [MI]RefChem:445772DTXCID50131893Benzenamine, 2,6-dinitro-(9CI)210-108-1MFCD00007148UNII-8W27G0QBD7

Database identifiers

CAS: 606-22-4
PubChem CID: 69070
DTXSID: DTXSID70209402
UNII: 8W27G0QBD7
EC Number: 210-108-1
Nikkaji: J55.369G

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 118 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 199

Experimental & physicochemical properties

LogP1.79

Physicochemical properties

Melting point: 134 °C · 134 °C (dec.) (lit.)
Boiling point: 316.77 °C · 316.77°C (rough estimate)
Density: 1.6188 · 1.6188 (rough estimate)
refractive index: 1.691 · 1.6910 (estimate)
storage temp.: 30 °C · Store below +30°C.
form: Crystalline Powder or Crystals
pka: 1 · pK1:-5.23(+1) (25°C)
color: White to off-white
Water Solubility: practically insoluble
Merck: 14 · 14,3271
BRN: 2214886 · 2214886
InChIKey: QFUSCYRJMXLNRB-UHFFFAOYSA-N
CAS DataBase Reference: 606 · 606-22-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 W27G0QBD7 · 8W27G0QBD7
NIST Chemistry Reference: 2 · Benzenamine, 2,6-dinitro-(606-22-4)
Symbol(GHS): 6 · GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 300 · H300+H310+H330-H373-H411
Precautionary statements: 262 · P262-P273-P280-P302+P352+P310-P304+P340+P310-P314
Hazard Codes: T,T+
Risk Statements: 23 · 23/24/25-33-44-26/27/28
Safety Statements: 28 · 28-37-45-36/37-28A
RIDADR: 1596 · UN 1596 6.1/PG 2
WGK Germany: 2 · 2
RTECS: 9200000 · BX9200000
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 29214210 · 29214210

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (89.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (89.6%)

Safety data

wgk: 2
rtecs: BX9200000
ridadr: UN 1596 6.1/PG 2
hs_code: 29214210
risk_code: 23/24/25-33-44-26/27/28
Signal word: Danger
Symbol(GHS): GHS06,GHS08,GHS09
hazard_code: T,T+
safety_code: 28-37-45-36/37-28A
hazard_class: 6.1
packing_group: II
Hazard statements: H300+H310+H330-H373-H411
Precautionary statements: P262-P273-P280-P302+P352+P310-P304+P340+P310-P314

Chemistry & industry

Applications

Uses2,6-Dinitroaniline is used for organic synthesis intermediates, dyes intermediates, used in the preparation of 2,6-dinitroiodobenzene. It act as a precursor for various new 1,2,3-trisubstituted halobenzene derivatives.

General Description2,6-Dinitroaniline is a dinitroaniline. It serves as precursor to various new 1,2,3-trisubstituted halobenzene derivatives.