CAS 455-93-6 2-Fluoro-4-nitroanisole (HCID 223104)

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Basic information

CAS: 455-93-6
Standard SMILES: COc1ccc([N+](=O)[O-])cc1F
InChIKey: XGMVTXUXZUPGGY-UHFFFAOYSA-N
Molecular formula: C7H6FNO3
Average molar mass: 171.13 g/mol
Monoisotopic mass: 171.03317127

Names & identifiers

Preferred name: 2-Fluoro-4-nitroanisole
IUPAC: 2-fluoro-1-methoxy-4-nitrobenzene
English name: 2-Fluoro-4-nitroanisole
Molecular formula: C7H6FNO3
Molecular weight: 171.13

Names & synonyms

2-Fluoro-4-nitroanisoleDTXSID90278852RefChem:472396DTXCID60230008610-263-9455-93-62-Fluoro-1-methoxy-4-nitrobenzeneBENZENE, 2-FLUORO-1-METHOXY-4-NITRO-MFCD000610952-fluoro-4-nitroanisol4-nitro-2-fluoroanisolNSC10335

Show more names

2-Fluoro-4-nitroanisFluoro-4-nitroanisole2-Fluoro-4-nitroanisole>2-Fluoride-4-Nitro Anisole2-Fluoro-4-nitroanisole98%2-Fluoro-4-nitroanisole 98%2-Fluoro-4-nitro-methoxybenzene2-Methoxy-5-nitro-1-fluorobenzene

2-fluoro-1-methoxy-4-nitro-benzeneSCHEMBL2966812-Fluoro-4-nitroanisole, 98%Nitrobenzene, 3-fluoro-4-methoxy-NSC-10335AC-3804SY021115CS-0007667

Database identifiers

CAS: 455-93-6
PubChem CID: 223104
DTXSID: DTXSID90278852
EC Number: 610-263-9
Nikkaji: J359.872A

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 171

Physicochemical properties

Melting point: 103 · 103-105 °C (lit.)
Boiling point: 277.2 · 277.2±20.0 °C(Predicted)
Density: 1.321 · 1.321±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Toluene
form: Crystalline Powder
color: White to light yellow
InChI: 1S/C7H6FNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChIKey: XGMVTXUXZUPGGY-UHFFFAOYSA-N
SMILES: COc1ccc(cc1F)[N+]([O-])=O
CAS DataBase Reference: 455 · 455-93-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (91.3%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (91.3%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29093090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2-Fluoro-4-nitroanisole was employed as alternative biochemical photoprobe for proteins.

General Description2-Fluoro-4-nitroanisole is a 2-halo-4-nitroanisole and its photoreaction with the nucleophiles hydroxide ion and pyridine has been investigated. Mechanism of photoreaction of 2-fluoro-4-nitroanisole with n-hexylamine has been investigated.