1-bromo-2,4-difluoro-3-methylbenzene

• ChemBase ID: 99818
• Molecular Formular: C7H5BrF2
• Molecular Mass: 207.0154064
• Monoisotopic Mass: 205.9542686
• SMILES: Brc1ccc(c(c1F)C)F
• Canonical SMILES: Fc1ccc(c(c1C)F)Br
• InChI: InChI=1S/C7H5BrF2/c1-4-6(9)3-2-5(8)7(4)10/h2-3H,1H3
• InChIKey: AISIRIFPPGLTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4-difluoro-3-methylbenzene
• IUPAC Traditional name: 1-bromo-2,4-difluoro-3-methylbenzene
• Synonyms: 3-Bromo-2,6-difluorotoluene; 1-Bromo-2,4-difluoro-3-methylbenzene; 3-Bromo-2,6-difluorotoluene 99%; 1-BroMo-2,4-difluoro-3-Methylbenzene; 3-溴-2,6-二氟甲苯

Database IDs

• CAS Number: 221220-97-9
• MDL Number: MFCD03412221
• PubChem SID: 162086065
• PubChem CID: 11287226

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5408237
• LogD (pH = 7.4): 3.5408237
• Log P: 3.5408237
• Molar Refractivity: 39.1548 cm^3
• Polarizability: 14.574833 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5100

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: 98%; 99%