1-bromo-2-chloro-4-fluorobenzene

• ChemBase ID: 61800
• Molecular Formular: C6H3BrClF
• Molecular Mass: 209.4434232
• Monoisotopic Mass: 207.909068
• SMILES: c1(cc(c(cc1)Br)Cl)F
• Canonical SMILES: Fc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C6H3BrClF/c7-5-2-1-4(9)3-6(5)8/h1-3H
• InChIKey: LEFQPBAWVJEIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4-fluorobenzene
• IUPAC Traditional name: 1-bromo-2-chloro-4-fluorobenzene
• Synonyms: 2-Chloro-4-fluorobromobenzene; 1-Bromo-2-chloro-4-fluorobenzene; 4-Bromo-3-chlorofluorobenzene; 1-Bromo-2-chloro-4-fluorobenzene; 2-Chloro-4-fluorobromobenzene 98+%; 1-溴-2-氯-4-氟苯

Database IDs

• CAS Number: 110407-59-5
• MDL Number: MFCD00142587
• PubChem SID: 162027539
• PubChem CID: 2733406

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.488745
• LogD (pH = 7.4): 3.488745
• Log P: 3.488745
• Molar Refractivity: 38.702 cm^3
• Polarizability: 14.9632015 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5520

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%