2-Nitro-4-trifluoromethylanisole

HCID 96748

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Basic information

CAS: 394-25-2
Standard SMILES: COc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: MAAFHLOZHBKYTG-UHFFFAOYSA-N
Molecular formula: C8H6F3NO3
Average molar mass: 221.13 g/mol
Monoisotopic mass: 221.02997771

Names & identifiers

Preferred name: 2-Nitro-4-trifluoromethylanisole
IUPAC: 1-methoxy-2-nitro-4-(trifluoromethyl)benzene
English name: 4-Methoxy-3-nitrobenzotrifluoride
Molecular formula: C8H6F3NO3
Molecular weight: 221.13

Names & synonyms

4-Methoxy-3-nitrobenzotrifluoride394-25-22-Nitro-4-trifluoromethylanisoleBenzene, 1-methoxy-2-nitro-4-(trifluoromethyl)-3-Nitro-4-methoxybenzotrifluorideEINECS 206-891-4DTXSID10192586NSC 88325RefChem:88682DTXCID50115077206-891-44-Methoxy-2-nitroacetanilide

Show more names

4-Methoxy-3-nitrobezotrifluoride4-NITRO-2-(TRIFLUOROMETHYL)ANISOLE4-Methoxy-3-nitrobenzotrifluoride98%4-Methoxy-3-nitrobenzotrifluoride,99%4-METHOXY-3-NITROBENZOTRIFLUORIDE 99%

MAAFHLOZHBKYTG-UHFFFAOYSA-N1-Methoxy-2-nitro-4-(trifluoromethyl)benzene2-Nitro-4-(trifluoromethyl)anisoleMFCD0000709995RJH7SBS7NSC-883254-Trifluoromethyl-2-nitroanisoleNSC88325

Database identifiers

CAS: 394-25-2
PubChem CID: 96748
DTXSID: DTXSID10192586
UNII: 95RJH7SBS7
EC Number: 206-891-4
Nikkaji: J209.010D

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 238

Physicochemical properties

Melting point: 47 · 47-49 °C(lit.)
Boiling point: 152 · 152-153 °C28 mm Hg(lit.)
Density: 1.4417 · 1.4417 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Benzene,Toluene
form: powder to crystal
color: Light orange to Yellow to Green
BRN: 2127954 · 2127954
CAS DataBase Reference: 394 · 394-25-2(CAS DataBase Reference)
FDA UNII: 95 RJH7SBS7 · 95RJH7SBS7
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: C,Xi
Risk Statements: 34 · 34
Safety Statements: 22 · 22-26-36/37/39-45-27-60-20
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29093090 · 29093090
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (95.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (95.6%)

Safety data

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29093090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 22-26-36/37/39-45-27-60-20
hazard_class: 8
packing_group: III
Hazard statements: H314-H318
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a