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

• ChemBase ID: 6634
• Molecular Formular: C8H5ClF3NO2
• Molecular Mass: 239.5790096
• Monoisotopic Mass: 238.99609075
• SMILES: c1c(cc(c(c1)CCl)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: ClCc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2/c9-4-5-1-2-6(8(10,11)12)3-7(5)13(14)15/h1-3H,4H2
• InChIKey: JWFRBTUSUAFGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 2-Nitro-4-(trifluoromethyl)benzyl chloride; 4-(Chloromethyl)-3-nitrobenzotrifluoride; 2-Nitro-4-(trifluoromethyl)benzyl chloride; 2-硝基-4-(三氟甲基)苄氯

Database IDs

• CAS Number: 225656-59-7
• MDL Number: MFCD01631694
• PubChem SID: 160969941
• PubChem CID: 2775786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3783207
• LogD (pH = 7.4): 3.3783207
• Log P: 3.3783207
• Molar Refractivity: 48.2191 cm^3
• Polarizability: 17.37478 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45°C; 42-45°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory; IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 97%; 98%