1,3-dibromo-2-chloro-5-fluorobenzene

• ChemBase ID: 94380
• Molecular Formular: C6H2Br2ClF
• Molecular Mass: 288.3394832
• Monoisotopic Mass: 285.81957996
• SMILES: Brc1cc(cc(c1Cl)Br)F
• Canonical SMILES: Fc1cc(Br)c(c(c1)Br)Cl
• InChI: InChI=1S/C6H2Br2ClF/c7-4-1-3(10)2-5(8)6(4)9/h1-2H
• InChIKey: PZKDJJMHRYNBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-2-chloro-5-fluorobenzene
• IUPAC Traditional name: 1,3-dibromo-2-chloro-5-fluorobenzene
• Synonyms: 1,3-Dibromo-2-chloro-5-fluorobenzene; 2-Chloro-1,3-dibromo-5-fluorobenzene; 1-Chloro-2,6-dibromo-4-fluorobenzene 98%; 2-氯-1,3-二溴-5-氟苯

Database IDs

• CAS Number: 179897-90-6
• MDL Number: MFCD00061122
• PubChem SID: 162081034
• PubChem CID: 2724604

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.257498
• LogD (pH = 7.4): 4.257498
• Log P: 4.257498
• Molar Refractivity: 46.3248 cm^3
• Polarizability: 18.16138 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87°C; 85-87°C

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%