3-Fluoro-4-nitrobenzoic acid

HCID 230653

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Basic information

CAS: 403-21-4
Standard SMILES: O=C(O)c1ccc([N+](=O)[O-])c(F)c1
InChIKey: WVZBIQSKLXJFNX-UHFFFAOYSA-N
Molecular formula: C7H4FNO4
Average molar mass: 185.11 g/mol
Monoisotopic mass: 185.01243583

Names & identifiers

Preferred name: 3-Fluoro-4-nitrobenzoic acid
IUPAC: 3-fluoro-4-nitrobenzoic acid
English name: 3-Fluoro-4-nitrobenzoic acid
Molecular formula: C7H4FNO4
Molecular weight: 185.11

Names & synonyms

3-Fluoro-4-nitrobenzoic acid403-21-4DTXSID60960737RefChem:93917DTXCID001388582630-059-34-nitro-3-fluorobenzoic acid3-Fluoro-4-nitro-benzoic acid3-fluoro-4-nitrobenzenecarboxylic acid453-21-4MFCD01862092NSC25749

Show more names

BUTTPARK 32\01-753-Fluoro-4-nitrobenzoicuoro-4-nitrobenzoic AcidTegoprazan Intermediate 1.33-FLUORO-4-NITROBENZONICACID3-FLUORO-4-NITROBENZOIC CAID3-Fluoro-4-nitrobenzoicacid95%3-Fluoro-4-nitrobenzoicacid99%

SCHEMBL62383-fluoro-4-nitroberizoic acid3-FLUORO-4-NITROBENZENECARBOXYLICACIDNSC-25749AKOS0159671813-fluoro-4-nitrobenzene carboxylic acid3-fluoro-4-nitrobenzoicacidZ995046708

Database identifiers

CAS: 403-21-4
PubChem CID: 230653
DTXSID: DTXSID60960737
EC Number: 630-059-3
Nikkaji: J994.854F

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 174 · 174-175°C
Boiling point: 372.8 · 372.8±27.0 °C(Predicted)
Density: 1.568 · 1.568±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 3.08 · 3.08±0.10(Predicted)
color: White to Light yellow to Green
InChI: InChI=1S/C7H4FNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)
InChIKey: WVZBIQSKLXJFNX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C(F)=C1
CAS DataBase Reference: 403 · 403-21-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-37/38-36-22
Safety Statements: 26 · 26-36/37/39-37
HazardClass: IRRITANT
HS Code: 29163990 · 29163990

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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.