5-bromo-2-fluoro-1,3-dimethylbenzene

• ChemBase ID: 6859
• Molecular Formular: C8H8BrF
• Molecular Mass: 203.0515232
• Monoisotopic Mass: 201.97934048
• SMILES: c1(cc(c(c(c1)C)F)C)Br
• Canonical SMILES: Brc1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C8H8BrF/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
• InChIKey: ZXPHUVHMBKRRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-1,3-dimethylbenzene
• IUPAC Traditional name: 5-bromo-2-fluoro-1,3-dimethylbenzene
• Synonyms: 5-Bromo-2-fluoro-1,3-dimethylbenzene; 5-Bromo-2-fluoro-m-xylene; 5-Bromo-2-fluoro-1,3-xylene; 4-Bromo-2,6-dimethylfluorobenzene 99%; 5-Bromo-2-fluoro-m-xylene; 5-溴-2-氟-1,3-二甲苯

Database IDs

• CAS Number: 99725-44-7
• MDL Number: MFCD01320701
• PubChem SID: 160970166
• PubChem CID: 2736298

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9115431
• LogD (pH = 7.4): 3.9115431
• Log P: 3.9115431
• Molar Refractivity: 43.9796 cm^3
• Polarizability: 16.398966 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95°C/22mm; 95°C/22mm
• Density: 1.45

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 99%