2-chloro-1-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 7535
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1c(c(cc(c1)C(F)(F)F)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h1-3H
• InChIKey: CZWWSPDHNLAYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1-nitro-4-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-4-(trifluoromethyl)nitrobenzene; 3-Chloro-4-nitrobenzotrifluoride 97%; 3-Chloro-4-nitrobenzotrifluoride; 3-Chloro-4-nitrobenzotrifluoride; 2-Chloro-1-nitro-4-(trifluoroMethyl)benzene; 3-氯-4-硝基三氟甲苯

Database IDs

• CAS Number: 402-11-9
• EC Number: 206-936-8
• MDL Number: MFCD00272564
• PubChem SID: 160970842
• PubChem CID: 164594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3951232
• LogD (pH = 7.4): 3.3951232
• Log P: 3.3951232
• Molar Refractivity: 43.157 cm^3
• Polarizability: 15.685846 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54°C/0.4mm

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%