1-chloro-3-nitro-5-(trifluoromethyl)benzene

• ChemBase ID: 68769
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: C(c1cc(cc(c1)[N+](=O)[O-])Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H
• InChIKey: ZQXCQTAELHSNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-nitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-3-nitro-5-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-5-nitrobenzotrifluoride; 3-Chloro-5-nitrobenzotrifluoride 95%

Database IDs

• CAS Number: 401-93-4
• MDL Number: MFCD03412202
• PubChem SID: 162034499
• PubChem CID: 50255

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: 15.660497 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206-208°C
• Flash Point: 77°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%