1,2,3,4,5-pentafluoro-6-phenylbenzene

• ChemBase ID: 6756
• Molecular Formular: C12H5F5
• Molecular Mass: 244.160116
• Monoisotopic Mass: 244.03114126
• SMILES: Fc1c(F)c(F)c(c(F)c1F)c1ccccc1
• Canonical SMILES: Fc1c(c2ccccc2)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H5F5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H
• InChIKey: BEKHDAJTCOSDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-phenylbenzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-phenylbenzene
• Synonyms: 2,3,4,5,6-Pentafluorobiphenyl; 2,3,4,5,6-Pentafluorobiphenyl; 2,3,4,5,6-Pentafluorobiphenyl 97%; 2,3,4,5,6-五氟联苯

Database IDs

• CAS Number: 784-14-5
• MDL Number: MFCD00093108
• PubChem SID: 160970063
• PubChem CID: 298177

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.333981
• LogD (pH = 7.4): 4.333981
• Log P: 4.333981
• Molar Refractivity: 52.2762 cm^3
• Polarizability: 19.837517 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C; 111-113°C; 111-113°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• UN Number: UN3152
• Hazard Class: 9
• Packing Group: II
• Risk Statements: 52/53
• Safety Statements: 61
• TSCA Listed: false; 否
• GHS Hazard statements: H402-H412
• GHS Precautionary statements: P273-P501A

Product Information

• Purity: 97%