2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)benzene

• ChemBase ID: 8956
• Molecular Formular: C7HCl2F3N2O4
• Molecular Mass: 304.9950496
• Monoisotopic Mass: 303.92654654
• SMILES: c1(c(c(c(c(c1)C(F)(F)F)Cl)[N+](=O)[O-])Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(c(c1Cl)[N+](=O)[O-])Cl)C(F)(F)F
• InChI: InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H
• InChIKey: DPQYRXNRGNLPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)benzene
• Synonyms: 2,4-Dichloro-3,5-dinitrobenzotrifluoride 98%; 2,4-Dichloro-3,5-dinitrobenzotrifluoride; 2,4-Dichloro-3,5-dinitrobenzotrifluoride; 2,4-二氯-3,5-二硝基三氟甲基苯

Database IDs

• CAS Number: 29091-09-6
• EC Number: 249-420-8
• MDL Number: MFCD00042480
• Beilstein Number: 2062037
• PubChem SID: 160972263
• PubChem CID: 94398

CALCULATED PROPERTIES

• Acid pKa: 17.98471
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.939152
• LogD (pH = 7.4): 3.939152
• Log P: 3.939152
• Molar Refractivity: 54.2823 cm^3
• Polarizability: 19.98197 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78°C; 76-78°C
• Boiling Point: 291-294°C; 291-294°C
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: Irritant/Harmful; TOXIC
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36/37/38-50/53
• Safety Statements: 26-36/37-57
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS09
• GHS Hazard statements: H400-H410-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%