3-Fluoro-4-nitroanisole

HCID 565654

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Basic information

CAS: 446-38-8
Standard SMILES: COc1ccc([N+](=O)[O-])c(F)c1
InChIKey: PLEJCMKVJYUUBA-UHFFFAOYSA-N
Molecular formula: C7H6FNO3
Average molar mass: 171.13 g/mol
Monoisotopic mass: 171.03317127

Names & identifiers

Preferred name: 3-Fluoro-4-nitroanisole
IUPAC: 2-fluoro-4-methoxy-1-nitrobenzene
English name: 3-Fluoro-4-nitroanisole
Molecular formula: C7H6FNO3
Molecular weight: 171.13

Names & synonyms

3-Fluoro-4-nitroanisole446-38-8DTXSID10340560RefChem:279446DTXCID30291641695-695-62-Fluoro-4-methoxy-1-nitrobenzene2-fluoro-4-methoxy-1-nitro-benzeneMFCD04115632SCHEMBL6520SCHEMBL19058467Nitrobenzene,-2-fluoro,-4-methoxy

Show more names

Anisole, 3-fluoro-4-nitro-3-Fluoro-4-nitroanisole 98%3-Fluor-4-nitrophenylmethyletherBenzene, 2-fluoro-4-methoxy-1-nitro-2-FLUORO-4-(METHOXY-D3)-1-NITROBENZENE5-Fluoro3-Fluoro-4-nitroanisole-2-nitrotoluene2-Fluoro-4-methoxynitrobenzene[3-Fluoro-4-nitroanisole

AC-3806F12912-Fluoro-4-methoxynitrobenzene4-Methoxy-2-fluoro-1-nitrobenzene3-Fluoro-4-nitrophenyl methyl ether[4S-(4alpha,4aalph3-fluoro-4-nitroanisol3-fluoro-4-nitro-anisol

Database identifiers

CAS: 446-38-8
PubChem CID: 565654
DTXSID: DTXSID10340560
EC Number: 695-695-6
Nikkaji: J1.701.634B

Properties

Computed structural properties

XLogP: 1.9
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: 57.3 · 57.3
Boiling point: 264.5 · 264.5±20.0 °C(Predicted)
Density: 1.321 · 1.321±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
form: crystalline solid
color: Off-white
InChI: InChI=1S/C7H6FNO3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
InChIKey: PLEJCMKVJYUUBA-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=CC=C(OC)C=C1F
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H319
Precautionary statements: 280 · P280-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · 3261
WGK Germany: 3 · WGK 3
Hazard Note: Irritant/Keep Cold
HazardClass: 8 · 8
PackingGroup: Ⅱ
HS Code: 2909309090 · 2909309090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 3 Eye · Aquatic Chronic 3Eye Dam. 1Skin Corr. 1BSTOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (90.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 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 Corr. 1B (90.5%)

Safety data

wgk: WGK 3
ridadr: 3261
hs_code: 2909309090
risk_code: 34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: Ⅱ
target organs: Respiratory system
Hazard statements: H317-H319
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Skin Corr. 1BSTOT SE 3
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses3-Fluoro-4-nitroanisole is synthesizing new antiseptic-germicide, sterilant, and the important organic fluoride-containing intermediate of liquid crystal material.