1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene

• ChemBase ID: 12005
• Molecular Formular: C8H5BrF4O
• Molecular Mass: 273.0223128
• Monoisotopic Mass: 271.94598966
• SMILES: C(Br)c1c(c(c(OC)c(c1F)F)F)F
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CBr
• InChI: InChI=1S/C8H5BrF4O/c1-14-8-6(12)4(10)3(2-9)5(11)7(8)13/h2H2,1H3
• InChIKey: SNPXIYPEWUELMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene
• IUPAC Traditional name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene
• Synonyms: 4-Methoxytetrafluorobenzyl bromide; 4-(Bromomethyl)-2,3,5,6-tetrafluoroanisole; 4-Methoxy-2,3,5,6-tetrafluorobenzyl bromide 97%

Database IDs

• CAS Number: 4910-40-1
• MDL Number: MFCD00153200
• PubChem SID: 160975312
• PubChem CID: 2775276

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1591196
• LogD (pH = 7.4): 3.1591196
• Log P: 3.1591196
• Molar Refractivity: 46.2372 cm^3
• Polarizability: 17.024084 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65°C/1.3mm

Safety Information

• Storage Warning: Harmful/Corrosive/Lachrymatory; LACHRYMATOR, TOXIC
• TSCA Listed: false

Product Information

• Purity: 98%