4-nitro-3-(trifluoromethyl)phenol

• ChemBase ID: 6672
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: FC(F)(F)c1c([N+](=O)[O-])ccc(c1)O
• Canonical SMILES: Oc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H
• InChIKey: ZEFMBAFMCSYJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-3-(trifluoromethyl)phenol
• IUPAC Traditional name: tfm (piscicide)
• Synonyms: 5-Hydroxy-2-nitrobenzotrifluoride; 5-Hydroxy-2-nitrobenzotrifluoride; 4-Nitro-3-(trifluoromethyl)phenol; 4-Nitro-3-(trifluoromethyl)phenol; Lamprecide; TFM; 5-Hydroxy-2-nitrobenzotrifluoride 97%; TFM (piscicide); 4-Nitro-3-(trifluoromethyl)phenol; 4-硝基-3-三氟甲基苯酚; 杀八目鳗剂; 4-硝基-3-(三氟甲基)苯酚

Database IDs

• CAS Number: 88-30-2
• EC Number: 201-818-2
• MDL Number: MFCD00014714
• Beilstein Number: 2053698
• Merck Index: 149253
• PubChem SID: 24897596; 160969979
• PubChem CID: 6931
• Chemspider ID: 6665
• Wikipedia Title: TFM_(piscicide)

CALCULATED PROPERTIES

• Acid pKa: 6.7028656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4613214
• LogD (pH = 7.4): 1.7273326
• Log P: 2.487513
• Molar Refractivity: 40.3331 cm^3
• Polarizability: 14.379578 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72°C; 74-77°C; 76-79 °C(lit.)
• Boiling Point: 135-138 °C/0.01 mmHg(lit.); 135-138°C/0.01mm; 135-138°C/0.01mm

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: GP3520000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 25-36/37/38
• Safety Statements: 26-28-36/37/39-45; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CA2(760)

Product Information

• Purity: 97%; 99%
• Linear Formula: O2NC6H3(CF3)OH

DETAILS

MP Biomedicals - 05212569

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N27802

Packaging
5 g in glass bottle