1,3-dinitro-5-(trifluoromethyl)benzene

• ChemBase ID: 9588
• Molecular Formular: C7H3F3N2O4
• Molecular Mass: 236.1049296
• Monoisotopic Mass: 236.00449125
• SMILES: c1(cc(cc(c1)C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H
• InChIKey: QZADIXWDDVQVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dinitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-dinitro-5-(trifluoromethyl)benzene
• Synonyms: 3,5-Dinitrobenzotrifluoride; 3,5-Dinitrobenzotrifluoride; 1,3-Dinitro-5-(trifluoromethyl)benzene; 3,5-Dinitrobenzotrifluoride 99%; 3,5-二硝基三氟甲苯

Database IDs

• CAS Number: 401-99-0
• EC Number: 206-935-2
• MDL Number: MFCD00007233
• Beilstein Number: 2058079
• PubChem SID: 24851814; 160972895
• PubChem CID: 123060

CALCULATED PROPERTIES

• Acid pKa: 19.172285
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7310627
• LogD (pH = 7.4): 2.7310627
• Log P: 2.7310627
• Molar Refractivity: 44.6727 cm^3
• Polarizability: 15.837178 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.); 47-52°C; 49-50°C; 50-52°C
• Boiling Point: 125-128°C/9mm; 127-129°C/9mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: (O2N)2C6H3CF3

DETAILS

Sigma Aldrich - 196983

Packaging
25 g in glass bottle