1-(bromomethyl)-3-chloro-2-fluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 7139
• Molecular Formular: C8H4BrClF4
• Molecular Mass: 291.4679728
• Monoisotopic Mass: 289.91210269
• SMILES: c1(cc(c(c(c1)CBr)F)Cl)C(F)(F)F
• Canonical SMILES: BrCc1cc(cc(c1F)Cl)C(F)(F)F
• InChI: InChI=1S/C8H4BrClF4/c9-3-4-1-5(8(12,13)14)2-6(10)7(4)11/h1-2H,3H2
• InChIKey: SPNVJHWULHTZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-chloro-2-fluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-chloro-2-fluoro-5-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-2-fluoro-5-(trifluoromethyl)-benzyl bromide; 3-Chloro-2-fluoro-5-(trifluoromethyl)benzyl bromide; 3-Chloro-2-fluoro-5-(trifluoromethyl)benzyl bromide; 3-氯-2-氟-5-(三氟甲基)苄基溴

Database IDs

• CAS Number: 261763-09-1
• EC Number: None
• MDL Number: MFCD01631513
• PubChem SID: 160970446
• PubChem CID: 2773764

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3705783
• LogD (pH = 7.4): 4.3705783
• Log P: 4.3705783
• Molar Refractivity: 49.9033 cm^3
• Polarizability: 18.337229 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Irritant; IRRITANT-HARMFUL, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%