2-nitro-4-(trifluoromethyl)phenol

• ChemBase ID: 6699
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
• InChIKey: XZEDEVRSUANQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-nitro-4-(trifluoromethyl)phenol
• Synonyms: 4-Hydroxy-3-nitrobenzotrifluoride; 2-Nitro-4-(trifluoromethyl)phenol; 2-Nitro-4-Trifluoromethylphenol; 4-Hydroxy-3-nitrobenzotrifluoride; 2-nitro-4-(trifluoromethyl)phenol; 2-Nitro-4-(trifluoromethyl)phenol; 2-Hydroxy-5-(trifluoromethyl)nitrobenzene; 4-Hydroxy-3-nitrobenzotrifluoride 97%; 2-硝基-4-(三氟甲基)苯酚

Database IDs

• CAS Number: 400-99-7
• EC Number: 206-927-9
• MDL Number: MFCD00009791
• Beilstein Number: 2215510
• PubChem SID: 24854345; 160970006
• PubChem CID: 9816

CALCULATED PROPERTIES

• Acid pKa: 6.4821157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4448805
• LogD (pH = 7.4): 1.5519994
• Log P: 2.487513
• Molar Refractivity: 40.3331 cm^3
• Polarizability: 14.38141 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94 °C/12 mmHg(lit.); 92-94°C/12mm; 92-94°C/12mm
• Flash Point: 203 °F; 95 °C; 95°C; 95°C(203°F)
• Density: 1.473; 1.473 g/mL at 25 °C(lit.)
• Refractive Index: 1.5040; n20/D 1.504(lit.)
• Hydrophobicity(logP): 2.919

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• RTECS: GP2984950
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: O2NC6H3(CF3)OH

DETAILS

Sigma Aldrich - 238759

Packaging
1 g in glass bottle