1-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 8813
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: C(F)(F)(F)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H
• InChIKey: XKYLCLMYQDFGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-nitro-4-(trifluoromethyl)benzene
• Synonyms: 4-Nitro-α,α,α-trifluorotoluene; 4-Nitrobenzotrifluoride; 4-Nitrobenzotrifluoride; 4-(Trifluoromethyl)nitrobenzene; 4-Nitrobenzotrifluoride 98%; 1-Nitro-4-(trifluoromethyl)benzene; 4-Nitro-alpha,alpha,alpha-trifluorotoluene; 4-硝基-α,α,α-三氟甲苯; 4-硝基三氟甲苯; 对三氟甲基硝基苯

Database IDs

• CAS Number: 402-54-0
• EC Number: 206-948-3
• MDL Number: MFCD00007358
• PubChem SID: 160972120; 24852709
• PubChem CID: 9821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7910786
• LogD (pH = 7.4): 2.7910786
• Log P: 2.7910786
• Molar Refractivity: 38.3522 cm^3
• Polarizability: 13.641051 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40 °C(lit.); 38-42°C; 40-41°C
• Boiling Point: 81-82°C/10mm; 81-83 °C/10 mmHg(lit.); 81-83°C/10mm; 81-83°C/10mm
• Flash Point: 190.4 °F; 88 °C; 88°C; 88°C(190°F)

Safety Information

• Storage Warning: TOXIC; Toxic/Irritant
• European Hazard Symbols: Toxic (T); Highly toxic (T+)
• UN Number: 3431; UN3431
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 21/22-23-36/37/38; 22-26-36/37/38
• Safety Statements: 26-28-36/37-45; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H330-H315-H319-H335; H302-H315-H319-H330-H335
• GHS Precautionary statements: P260-P284-P305 + P351 + P338-P310; P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3431 6.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: O2NC6H4CF3

DETAILS

Sigma Aldrich - 211788

Packaging
1 g in glass bottle