1,4-difluoro-2,3-dimethylbenzene

• ChemBase ID: 99823
• Molecular Formular: C8H8F2
• Molecular Mass: 142.1459264
• Monoisotopic Mass: 142.0594067
• SMILES: Fc1c(c(c(cc1)F)C)C
• Canonical SMILES: Cc1c(F)ccc(c1C)F
• InChI: InChI=1S/C8H8F2/c1-5-6(2)8(10)4-3-7(5)9/h3-4H,1-2H3
• InChIKey: XPAQTSZVOILIGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2,3-dimethylbenzene
• IUPAC Traditional name: 1,4-difluoro-2,3-dimethylbenzene
• Synonyms: 3,6-Difluoro-o-xylene; 1,4-Difluoro-2,3-dimethylbenzene; 1,4-Difluoro-2,3-dimethylbenzene; 3,6-Difluoro-o-xylene; 3,6-二氟-o-二甲苯

Database IDs

• CAS Number: 1736-90-9
• MDL Number: MFCD04973769
• PubChem SID: 162086070
• PubChem CID: 581530

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2854924
• LogD (pH = 7.4): 3.2854924
• Log P: 3.2854924
• Molar Refractivity: 36.5732 cm^3
• Polarizability: 13.231354 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155°C
• Flash Point: 36°C(97°F)
• Density: 1.09
• Refractive Index: 1.4680

Safety Information

• Storage Warning: Irritant
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P261

Product Information

• Purity: 98%