2-chloro-6-nitro-4-(trifluoromethyl)aniline

• ChemBase ID: 6810
• Molecular Formular: C7H4ClF3N2O2
• Molecular Mass: 240.5670696
• Monoisotopic Mass: 239.99133972
• SMILES: c1c(c(c(cc1C(F)(F)F)Cl)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N)Cl)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N2O2/c8-4-1-3(7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2
• InChIKey: JLWRJMVXRUKFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-chloro-6-nitro-4-(trifluoromethyl)aniline
• Synonyms: 4-Amino-3-chloro-5-nitrobenzotrifluoride; 4-Amino-3-chloro-5-nitrobenzotrifluoride; 2-Chloro-6-nitro-4-(trifluoromethyl)aniline; 4-Amino-3-chloro-5-nitrobenzotrifluoride 98%; 4-氨基-3-氯-5-硝基三氟甲苯; 2-氯-6-硝基-4-(三氟甲基)苯胺; 4-氨基-3-氯-5-硝基三氟甲苯

Database IDs

• CAS Number: 57729-79-0
• MDL Number: MFCD00042153
• PubChem SID: 24884140; 160970117
• PubChem CID: 2734081

CALCULATED PROPERTIES

• Acid pKa: 13.833989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2161973
• LogD (pH = 7.4): 3.216197
• Log P: 3.2161973
• Molar Refractivity: 48.8616 cm^3
• Polarizability: 16.845686 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67°C; 65-69 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-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: 97%; 98%
• Linear Formula: ClC6H2(CF3)(NO2)NH2

DETAILS

Sigma Aldrich - 656038

Packaging
1, 5 g in glass bottle