3-Fluoro-4-nitroaniline

HCID 75401CAS 2369-13-3

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc([N+](=O)[O-])c(F)c1
InChIKey: KKQPNAPYVIIXFB-UHFFFAOYSA-N
Molecular formula: C6H5FN2O2
Average molar mass: 156.11 g/mol
Monoisotopic mass: 156.03350562

Names & identifiers

Preferred name: 3-Fluoro-4-nitroaniline
IUPAC: 3-fluoro-4-nitroaniline
English name: 3-Fluoro-4-nitroaniline
Molecular formula: C6H5FN2O2
Molecular weight: 156.11

Names & synonyms

3-Fluoro-4-nitroanilineEINECS 219-130-6NSC 402983DTXSID00178354RefChem:501796DTXCID30100845219-130-62369-13-3Benzenamine, 3-fluoro-4-nitro-MFCD034122393-Fluoro-4-nitro-phenylamineAfatinib Impurity 32

Show more names

3-Fluoro-4-nitrobenzenamineFluoronitroaniline23-Fluoro-4-nitroanilAfatinib Impurity 994-nitro-3-fluoroanilin4-nitro-3-fluoroaniline3-Fluoro-4-nitroaniline>4-Amino-2-fluoronitrobenzene3-fluoro-4-nitroaniline, 98%+

3-fluor-4-nitroanilineSCHEMBL35068795M6U5ADA2CS-D1432AKOS005254503NSC-402983SY014350F0787

Database identifiers

CAS: 2369-13-3
PubChem CID: 75401
DTXSID: DTXSID00178354
UNII: 95M6U5ADA2
EC Number: 219-130-6
Nikkaji: J213.225G

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 71.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 152 · 152-157°C
Boiling point: 335.2 · 335.2±22.0 °C(Predicted)
Density: 1.448 · 1.448±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: -0.02 · -0.02±0.10(Predicted)
color: Light yellow to Brown
InChI: InChI=1S/C6H5FN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
InChIKey: KKQPNAPYVIIXFB-UHFFFAOYSA-N
SMILES: C1(N)=CC=C([N+]([O-])=O)C(F)=C1
CAS DataBase Reference: 2369 · 2369-13-3(CAS DataBase Reference)
FDA UNII: 95 M6U5ADA2 · 95M6U5ADA2
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H311-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P301+P310a-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36/37/39-36/37-9
Hazard Note: Harmful
HazardClass: IRRITANT
HS Code: 29214200 · 29214200

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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. 4 (100%)

Safety data

hs_code: 29214200
risk_code: 20/21/22-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xi,Xn
hazard_note: Harmful
safety_code: 26-36/37/39-36/37-9
hazard_class: IRRITANT
Hazard statements: H301-H311-H315-H319-H332-H335
Precautionary statements: P261-P280-P301+P310a-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses3-Fluoro-4-nitroaniline is a fluorine-containing aniline compound, which is mainly used as a raw material for organic synthesis or a reagent for chemical reactions. It can be used to synthesise halogenated organic benzenes such as 2,4-Difluoronitrobenzene and 2-Fluoro-4-iodo-1-nitrobenzene.