1-chloro-2,3,4-trifluorobenzene

• ChemBase ID: 100028
• Molecular Formular: C6H2ClF3
• Molecular Mass: 166.5282896
• Monoisotopic Mass: 165.9797124
• SMILES: Clc1c(c(c(cc1)F)F)F
• Canonical SMILES: Fc1ccc(c(c1F)F)Cl
• InChI: InChI=1S/C6H2ClF3/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
• InChIKey: QEIDAZALPGAFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,3,4-trifluorobenzene
• IUPAC Traditional name: 1-chloro-2,3,4-trifluorobenzene
• Synonyms: 1-Chloro-2,3,4-trifluorobenzene 97%; 2,3,4-Trifluorochlorobenzene; 1-Chloro-2,3,4-trifluorobenzene; 1-Chloro-2,3,4-trifluorobenzene; 1-氯-2,3,4-三氟苯

Database IDs

• CAS Number: 36556-42-0
• MDL Number: MFCD00042222
• PubChem SID: 162086435
• PubChem CID: 142097

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0053964
• LogD (pH = 7.4): 3.0053964
• Log P: 3.0053964
• Molar Refractivity: 31.512 cm^3
• Polarizability: 11.653508 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.40

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 99+%