3-Fluoro-4-nitrophenol (HCID 520948)

Names & identifiers

Preferred name: 3-Fluoro-4-nitrophenol
IUPAC: 3-fluoro-4-nitrophenol
English name: 3-Fluoro-4-nitrophenol
Molecular formula: C6H4FNO3
Molecular weight: 157.1

Names & synonyms

3-Fluoro-4-nitrophenol394-41-2DTXSID2075346RefChem:501800DTXCID2039629206-895-63-fluoro-4-nitro-phenolPhenol, 3-fluoro-4-nitro-MFCD00041251Regorafenib Impurity 204-nitro-3-fluorophenolEINECS 206-895-6

Show more names

3-FLUORO-4-METHYLPYRIDINE3-Fluoro-4-nitrophenDabrafenib Impurity 93-Fluoro-4-nitro-1-phenol3-Fluoro-4-nitrophenol99%3-Fluoro-4-nitrophenol>3- fluorine-4- nitrophenol3-FLUORO-4-NITROPHENOL (SOLID)

2-Fluoro-4-hydroxynitrobenzene3-Fluoro4-nitrophenol5-fluoro-4-nitrophenol3-fluoro-4-nitro phenolSCHEMBL3759633-Fluoro-4-nitrophenol, 99%SCHEMBL13858827SCHEMBL29766372

Database identifiers

CAS: 394-41-2
PubChem CID: 520948
DTXSID: DTXSID2075346
EC Number: 206-895-6
Nikkaji: J213.630I

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 93 · 93-95 °C (lit.)
Boiling point: 323.6 · 323.6±27.0 °C(Predicted)
Density: 1.4306 · 1.4306 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 6.42 · 6.42±0.10(Predicted)
form: Powder
color: Pale yellow to brown
BRN: 2048033 · 2048033
InChI: 1S/C6H4FNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H
InChIKey: CSSGKHVRDGATJL-UHFFFAOYSA-N
SMILES: Oc1ccc(c(F)c1)[N+]([O-])=O
CAS DataBase Reference: 394 · 394-41-2(CAS DataBase Reference)
NIST Chemistry Reference: 3 · Phenol, 3-fluoro-4-nitro-(394-41-2)
EPA Substance Registry System: 3 · 3-Fluoro-4-nitrophenol (394-41-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-37/38-41-36/37/38-20/21/22
Safety Statements: 26 · 26-39-36-36/37/39
RIDADR: 2811 · UN2811
WGK Germany: 2 · 2
HazardClass: IRRITANT
HS Code: 29089000 · 29089000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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, P305+P354+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 51 reports by companies from 10 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
ridadr: UN2811
hs_code: 29089000
risk_code: 22-37/38-41-36/37/38-20/21/22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn,Xi
safety_code: 26-39-36-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses3-Fluoro-4-nitrophenol was used in solid phase synthesis of benzimidazoles and quinoxalin-2-ones. It was also used in the synthesis of 2-hydroxy-4-[(E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yloxy]nitrobenzene.