p-Fluoronitrobenzene

HCID 9590
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Basic information

CAS
350-46-9
Standard SMILES
O=[N+]([O-])c1ccc(F)cc1
InChIKey
WFQDTOYDVUWQMS-UHFFFAOYSA-N
Molecular formula
C6H4FNO2
Average molar mass
141.1 g/mol
Monoisotopic mass
141.02260659

Names & identifiers

Preferred name
p-Fluoronitrobenzene
IUPAC
1-fluoro-4-nitrobenzene
English name
4-Fluoronitrobenzene
Molecular formula
C6H4FNO2
Molecular weight
141.1

Names & synonyms

p-FluoronitrobenzeneRefChem:4328404-Fluoronitrobenzene1-FLUORO-4-NITROBENZENE350-46-9p-Nitrofluorobenzene4-NitrofluorobenzeneBenzene, 1-fluoro-4-nitro-4-Fluoro-1-nitrobenzene1-Nitro-4-fluorobenzene178603-76-41-Fluoro-4-nitro-benzene
Show more names
4-FluornitrobenzolFluoro-4-nitrobenzFluoronitrobenzene3p-fluoromitrobenzene
MFCD000072824-nitro-1-fluorobenzeneNSC 10281para-fluoronitrobenzene1,4-FluoronitrobenzeneBenzene, 1-fluoro-4-nitro-, labeled with carbon-14 (9CI)A2M2FH7XHHNSC-10281

Database identifiers

CAS
350-46-9
PubChem CID
9590
DTXSID
DTXSID9022025
ChEMBL
CHEMBL163729
UNII
A2M2FH7XHH
EC Number
206-502-8
Nikkaji
J47.809A

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
45.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
10

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Density1.3300 @ 20 °C/4 °C
Color/FormYELLOW NEEDLES
SolubilitySOL IN ALCOHOL, ETHER; INSOL IN WATER
Boiling Point206-207 °C

Physicochemical properties

Melting point
21 °C · 21 °C (lit.)
Boiling point
205 °C · 205 °C (lit.)
Density
1.33 g/mL · 1.33 g/mL at 25 °C (lit.)
vapor density
1 · >1 (vs air)
vapor pressure
5.5 mm · 5.5 mm Hg ( 70 °C)
refractive index
20 · n20/D 1.531(lit.)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 1% (1 of 102) of reports.

Danger

H302 (88.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 102 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Benzene, 1-fluoro-4-nitro-

Status: Active Update: 13-08-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/7274

1-Fluoro-4-nitrobenzene: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryEmergency treatment: Methemoglobinemia; [HSDB] An irritant; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (88.2%)

Toxicology

Ecotoxicity ValuesLC50 Pimephales promelas (fathead minnow) 28.4 mg/l 96 hr flow-through bioassay, wt 0.12 g, water hardness 45.5 mg/l CaCO3, temp: 25 +/- 1 °C, pH 7.5, dissolved oxygen greater than 60% of saturation
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Toxicity DataLC50 (rat) = 2,600 mg/m3/4h

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
1
tsca
TSCA listed
rtecs
DA1400000
ridadr
UN 2811 6.1/PG 3
hs_code
29049085

Chemistry & industry

Pharmacology

Metabolism/MetabolitesYIELDS N-ACETYL-S-(P-NITROPHENYL)-L-CYSTEINE, P-FLUOROANILINE & P-NITROPHENOL IN RABBITS: BRAY & JAMES, BIOCHEM J 66: 45 (1957); BRAY ET AL, BIOCHEM J 68: 561 (1958). /FROM TABLE/

Uses & manufacturing

Uses · 3 items

Used as a component in hair dyes; [HSDB]

Dressing Hair [Category: Other]

A COMPONENT OF HAIR DYES

General Manufacturing InformationBenzene, 1-fluoro-4-nitro-: ACTIVE
Applications · 2 items

Uses4-Nitrofluorobenzene, is an aryl fluorinated building block, and a common intermediate used for the synthesis of many industrial useful compounds. It is used for the preparation of novel soluble aromatic polyimides, such as 1,3,5-Tris(4-aminophenoxy)benzene (TAB).

Uses1-Fluoro-4-nitrobenzene used as a component of hair dyes, as pharmaceutical intermediates. It is also used for the preparation of novel soluble aromatic polyimides

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
杭州创引化工科技有限公司0571-87086220 13516718938 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Related reactions

1,528 records
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Compound notes

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