4-(bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene

• ChemBase ID: 93112
• Molecular Formular: C8H5BrClF3O
• Molecular Mass: 289.4769096
• Monoisotopic Mass: 287.91643912
• SMILES: O(c1c(cc(cc1)CBr)Cl)C(F)(F)F
• Canonical SMILES: BrCc1ccc(c(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C8H5BrClF3O/c9-4-5-1-2-7(6(10)3-5)14-8(11,12)13/h1-3H,4H2
• InChIKey: YTXRMMJPEBWDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 4-(bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene
• Synonyms: 4-(Bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene; 3-Chloro-4-(trifluoromethoxy)benzyl bromide; 4-(Bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene

Database IDs

• CAS Number: 261763-18-2
• MDL Number: MFCD01631560
• PubChem SID: 162079797
• PubChem CID: 2773849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7811394
• LogD (pH = 7.4): 4.7811394
• Log P: 4.7811394
• Molar Refractivity: 46.7835 cm^3
• Polarizability: 19.174713 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95+%