1-bromo-2-(bromomethyl)-4-fluorobenzene

• ChemBase ID: 13793
• Molecular Formular: C7H5Br2F
• Molecular Mass: 267.9210032
• Monoisotopic Mass: 265.87420238
• SMILES: c1(c(ccc(c1)F)Br)CBr
• Canonical SMILES: BrCc1cc(F)ccc1Br
• InChI: InChI=1S/C7H5Br2F/c8-4-5-3-6(10)1-2-7(5)9/h1-3H,4H2
• InChIKey: CZLWYKAZAVYQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(bromomethyl)-4-fluorobenzene
• IUPAC Traditional name: 1-bromo-2-(bromomethyl)-4-fluorobenzene
• Synonyms: 2-Bromo-5-fluorobenzyl bromide; 2-Bromo-5-fluorobenzyl bromide 95%; 2-Bromo-5-fluorobenzyl bromide; 1-bromo-2-(bromomethyl)-4-fluorobenzene; 2-溴-5-氟苄溴

Database IDs

• CAS Number: 112399-50-5
• MDL Number: MFCD00042187
• Beilstein Number: 4177658
• PubChem SID: 160977100
• PubChem CID: 517972

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6574378
• LogD (pH = 7.4): 3.6574378
• Log P: 3.6574378
• Molar Refractivity: 46.7476 cm^3
• Polarizability: 17.789993 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36°C; 33-36°C
• Boiling Point: 89-90°C/1mm; 89-90°C/1mm
• Refractive Index: 1.59; 1.5900
• Hydrophobicity(logP): 3.93

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 97%; 98%