1-nitro-3-(trifluoromethyl)benzene

• ChemBase ID: 98279
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: FC(c1cc(ccc1)[N+](=O)[O-])(F)F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
• InChIKey: WHNAMGUAXHGCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: M-trifluoromethylnitrobenzene
• Synonyms: 3-Nitrobenzotrifluoride; 3-(Trifluoromethyl)nitrobenzene; 3-Nitro-α,α,α-trifluorotoluene; 3-Nitrobenzotrifluoride; 3-Nitrobenzotrifluoride 99%; 3-Nitro-alpha,alpha,alpha-trifluorotoluene; m-NITROBENZOTRIFLUORIDE; 1-Nitro-3-(trifluoromethyl)benzene; 3-硝基-α,α,α-三氟甲苯; 3-硝基三氟甲苯

Database IDs

• CAS Number: 98-46-4
• EC Number: 202-670-1
• MDL Number: MFCD00007260
• Beilstein Number: 2051362
• PubChem SID: 24849283; 162084726
• PubChem CID: 7386

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: 13.641187 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -5°C; -5°C
• Boiling Point: 200-205 °C(lit.); 200-205°C; 201-205°C; 202°C
• Flash Point: 190.4 °F; 87°C; 87°C(188°F); 88 °C
• Density: 1.435; 1.436; 1.436 g/mL at 25 °C(lit.); 1.437 g/ml
• Refractive Index: 1.472; 1.4720; n20/D 1.472(lit.)

Safety Information

• Storage Warning: Very Toxic/Harmful/Irritant
• RTECS: XT3500000
• European Hazard Symbols: Toxic (T); Highly toxic (T+); Harmful (Xn)
• UN Number: 2306; UN2306
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 21/22-23-36/38; 22-26-36/37/38; R:22
• Safety Statements: 26-28-36/37-45; 26-36/37-45; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H330-H315-H319-H227; H302-H315-H319-H330-H335
• GHS Precautionary statements: P210-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P260-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2306 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4CF3

DETAILS

MP Biomedicals - 05216337

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 153079

Packaging
5, 100 g in glass bottle