2-Fluoro-6-nitrobenzoic acid

HCID 603758CAS 385-02-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1c(F)cccc1[N+](=O)[O-]
InChIKey: MPDZCNPDHUUPRL-UHFFFAOYSA-N
Molecular formula: C7H4FNO4
Average molar mass: 185.11 g/mol
Monoisotopic mass: 185.01243583

Names & identifiers

Preferred name: 2-Fluoro-6-nitrobenzoic acid
IUPAC: 2-fluoro-6-nitrobenzoic acid
English name: 2-Fluoro-6-nitrobenzoic acid
Molecular formula: C7H4FNO4
Molecular weight: 185.11

Names & synonyms

2-Fluoro-6-nitrobenzoic acid385-02-4DTXSID20345324RefChem:472566DTXCID30296398630-047-86-fluoro-2-nitrobenzoic acid2-Fluoro-6-nitro-benzoic acidBenzoic acid, 2-fluoro-6-nitro-MFCD018620792-Fluoro-6-nitrobenzoicacid6-fluoro-nitrobenzoic acid

Show more names

uoro-6-nitrobenzoic acid2-Fluoro-6-nitrobenzoicaci2-Fluoro-6-nitrobenzotc acidBenzoicacid, 2-fluoro-6-nitro-2-Carboxy-3-fluoronitrobenzene2-Flouride-6-Nitro Benzoic Acids2-Fluoro-6-nitrobenzoic acid, 97%2-Fluoro-6-nitrobenzoic acid, 98%,

4FJX3M6PK3SCHEMBL355378SCHEMBL178197472-Fluoro-6-nitrobenzoic acid #AC-880SBB063404AKOS005063885CS-W002848

Database identifiers

CAS: 385-02-4
PubChem CID: 603758
DTXSID: DTXSID20345324
UNII: 4FJX3M6PK3
EC Number: 630-047-8

Properties

Computed structural properties

XLogP: 1
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: 150 °C · 150 °C
Boiling point: 334.7 · 334.7±27.0 °C(Predicted)
Density: 1.568 · 1.568±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.5 · 1.50±0.30(Predicted)
form: Solid
color: White to Light yellow to Light orange
CAS DataBase Reference: 385 · 385-02-4(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
HazardClass: IRRITANT
HS Code: 29163900 · 29163900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): 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 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.