CAS 403-24-7 2-Fluoro-4-nitrobenzoic acid (HCID 302679)

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Basic information

CAS: 403-24-7
Standard SMILES: O=C(O)c1ccc([N+](=O)[O-])cc1F
InChIKey: MMWFMFZFCKADEL-UHFFFAOYSA-N
Molecular formula: C7H4FNO4
Average molar mass: 185.11 g/mol
Monoisotopic mass: 185.01243583

Names & identifiers

Preferred name: 2-Fluoro-4-nitrobenzoic acid
IUPAC: 2-fluoro-4-nitrobenzoic acid
English name: 2-Fluoro-4-nitrobenzoic acid
Molecular formula: C7H4FNO4
Molecular weight: 185.11

Names & synonyms

2-Fluoro-4-nitrobenzoic acid403-24-7DTXSID40307207RefChem:87086DTXCID70258334609-823-52-fluoro-4-nitro-benzoic acid2-fluoro-4-nitrobenzenecarboxylic acid2-fluoro-4-nitrobenzoicacidMFCD00275565BENZOIC ACID, 2-FLUORO-4-NITRO-Enzalutamide Impurity 24

Show more names

NSC 190361BUTTPARK 32\01-74SALOR-INT L446572-1EAEnzalutamide Impurity 252-Fluoro-4-nitrobenzoicaci2-Fluor-4-nitrobenzoic acid2-Fluoro-4-nitrobenzotc acid2-chloro-4-nitrobenzoice acid4-Carboxy-3-fluoronitrobenzene

NSC190361DMK4PY8PNU2-fluoro4-nitrobenzoic acidSCHEMBL779252-Fluor-4-nitro-benzoesaure4-Nitro-2-fluorobenzoic acid2 -fluoro-4-nitrobenzoic acidCHEMBL4541220

Database identifiers

CAS: 403-24-7
PubChem CID: 302679
DTXSID: DTXSID40307207
ChEMBL: CHEMBL4541220
UNII: DMK4PY8PNU
EC Number: 609-823-5
Nikkaji: J1.551.043I

Properties

Computed structural properties

XLogP: 1.5
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: 170 °C · 170 °C
Boiling point: 352.5 · 352.5±27.0 °C(Predicted)
Density: 1.568 · 1.568±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 2.37 · 2.37±0.13(Predicted)
color: White to Light yellow
BRN: 2582091 · 2582091
InChI: InChI=1S/C7H4FNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: MMWFMFZFCKADEL-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1F
CAS DataBase Reference: 403 · 403-24-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.