4-Nitro-2-(trifluoromethyl)anisole

HCID 69562CAS 654-76-2

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIKey: KGFADEJSZXEVMC-UHFFFAOYSA-N
Molecular formula: C8H6F3NO3
Average molar mass: 221.13 g/mol
Monoisotopic mass: 221.02997771

Names & identifiers

Preferred name: 4-Nitro-2-(trifluoromethyl)anisole
IUPAC: 1-methoxy-4-nitro-2-(trifluoromethyl)benzene
English name: 2-Methoxy-5-nitrobenzotrifluoride
Molecular formula: C8H6F3NO3
Molecular weight: 221.13

Names & synonyms

4-Nitro-2-(trifluoromethyl)anisoleEINECS 211-507-3DTXSID40215712NSC 88331RefChem:525859DTXCID70138203211-507-32-Methoxy-5-nitrobenzotrifluoride654-76-21-Methoxy-4-nitro-2-(trifluoromethyl)benzeneMFCD000073285-Nitro-2-methoxybenzotrifluoride

Show more names

LABOTEST-BB LT008481892-Trifluoromethyl-4-nitroanisole2-methoxy-5-nitrotrifluorotoluene2-Methoxy-5-nitrobenzotrifluoride99%2-Methoxy-5-nitrobenzotrifluoride 99%2-Methoxy-5-nitrobenzotrifluoride, 98+%2-METHOXY-5-NITRO(TRIFLUOROMETHYL)BENZENE

Benzene, 1-methoxy-4-nitro-2-(trifluoromethyl)-1-Methoxy-4-nitro-2-trifluoromethyl-benzeneNSC88331NCIOpen2_005268SCHEMBL1494244SCHEMBL300386012-methoxy-5-nitro-benzotrifluorideNSC-88331

Database identifiers

CAS: 654-76-2
PubChem CID: 69562
DTXSID: DTXSID40215712
EC Number: 211-507-3
Nikkaji: J205.945B

Properties

Computed structural properties

XLogP: 2.6
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: 79 · 79-81 °C(lit.)
Boiling point: 267.2 · 267.2±40.0 °C(Predicted)
Density: 1.392 · 1.392±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: White to yellow Solid
BRN: 2129987 · 2129987
CAS DataBase Reference: 654 · 654-76-2(CAS DataBase Reference)
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: 26 · 26-27-28-36/37/39-45
RIDADR: 1759 · UN 1759 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: II
HS Code: 2918290090 · 2918290090
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

wgk: 3
ridadr: UN 1759 8/PG 2
hs_code: 2918290090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-27-28-36/37/39-45
hazard_class: 8
packing_group: II
Hazard statements: H314-H318
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a