1-fluoro-4-(trichloromethyl)benzene

• ChemBase ID: 96910
• Molecular Formular: C7H4Cl3F
• Molecular Mass: 213.4640632
• Monoisotopic Mass: 211.93626139
• SMILES: ClC(c1ccc(cc1)F)(Cl)Cl
• Canonical SMILES: ClC(c1ccc(cc1)F)(Cl)Cl
• InChI: InChI=1S/C7H4Cl3F/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
• InChIKey: XOJYLEJZALFLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(trichloromethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-(trichloromethyl)benzene
• Synonyms: 4-Fluorobenzotrichloride 99%; 4-Fluoro-alpha,alpha,alpha-trichlorotoluene; 4-Fluorobenzotrichloride; 4-氟三氯苄

Database IDs

• CAS Number: 402-42-6
• EC Number: 206-942-0
• MDL Number: MFCD00018822
• Beilstein Number: 2208417
• PubChem SID: 162083554
• PubChem CID: 67871

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.613856
• LogD (pH = 7.4): 3.613856
• Log P: 3.613856
• Molar Refractivity: 46.7525 cm^3
• Polarizability: 17.535646 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.534; 1.5340

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 22-34-52/53
• Safety Statements: 23-26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H314-H318-H402-H412
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%