4,5-Difluoro-2-nitroaniline (HCID 157151)

Names & identifiers

Preferred name: 4,5-Difluoro-2-nitroaniline
IUPAC: 4,5-difluoro-2-nitroaniline
English name: 4,5-DIFLUORO-2-NITROANILINE
Molecular formula: C6H4F2N2O2
Molecular weight: 174.1

Names & synonyms

4,5-Difluoro-2-nitroaniline78056-39-0Benzenamine, 4,5-difluoro-2-nitro-DTXSID00228702NSC 402976RefChem:96466DTXCID10151193616-585-6WDMCABATCGQAKK-UHFFFAOYSA-N3,4-Difluoro-6-nitroaniline4,5-difluoro-2-nitro-anilineMFCD00010876

Show more names

3,4-DIFLUORO-2-NITROANILINE4,5-DifL2-Amino-4,5-difluBUTTPARK 19\04-574,5-DIFLUORO-2-NITRO3,4-DIFLUORO-6-NITRO ANILINE4,5-Difluoro-2-nitroaniline>4,5-DIFLUORO-2-NITROANILINE 99%4,5-Difluoro-2-nitroaniline,98%

4,5-Difluoro-2-nitrophenylamine2-nitro-4,5-difluoroaniline4,5-difluoro-2nitroaniline4,5-difluoro2-nitroanilineSCHEMBL199359AKOS001393903CCG-302571CS-W008348

Database identifiers

CAS: 78056-39-0
PubChem CID: 157151
DTXSID: DTXSID00228702
ChEMBL: CHEMBL4459918
EC Number: 616-585-6
Nikkaji: J1.093.690J

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 71.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 107 · 107-108 °C (lit.)
Boiling point: 308.1 · 308.1±37.0 °C(Predicted)
Density: 1.554 · 1.554±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
pka: -1.25 · -1.25±0.25(Predicted)
form: Crystalline Powder
color: Golden to orange
BRN: 2723242 · 2723242
InChI: InChI=1S/C6H4F2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
InChIKey: WDMCABATCGQAKK-UHFFFAOYSA-N
SMILES: C1(N)=CC(F)=C(F)C=C1[N+]([O-])=O
CAS DataBase Reference: 78056 · 78056-39-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338-P280a-P304+P340-P405-P501a
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
F: 10 · 10
Hazard Note: Irritant
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29214200 · 29214200
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2811
hs_code: 29214200
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26
hazard_class: 6.1(b)
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338-P280a-P304+P340-P405-P501a

Chemistry & industry

Applications

Uses4,5-Difluoro-2-nitroaniline has been used in the preparation of:2-chloro-5,6-difluorobenzimidazole1-(4,5-difluoro-2-nitrophenyl)pyrene via diazotization reaction with isoamyl nitrite in the presence of pyrene5-ethoxy-6-fluorobenzofuroxan