2-bromo-1,3-dichloro-5-(trifluoromethoxy)benzene

• ChemBase ID: 180239
• Molecular Formular: C7H2BrCl2F3O
• Molecular Mass: 309.8953896
• Monoisotopic Mass: 307.8618167
• SMILES: c1(c(cc(cc1Cl)OC(F)(F)F)Cl)Br
• Canonical SMILES: FC(Oc1cc(Cl)c(c(c1)Cl)Br)(F)F
• InChI: InChI=1S/C7H2BrCl2F3O/c8-6-4(9)1-3(2-5(6)10)14-7(11,12)13/h1-2H
• InChIKey: CAAJZKZQEJSRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-dichloro-5-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-bromo-1,3-dichloro-5-(trifluoromethoxy)benzene
• Synonyms: 2,6-Dichloro-4-(trifluoromethoxy)bromobenzene; 2-Bromo-1,3-dichloro-5-(trifluoromethoxy)benzene; 2-溴-1,3-二氯-5-三氟甲氧基苯

Database IDs

• CAS Number: 118754-55-5
• MDL Number: MFCD03412210
• PubChem SID: 164236149
• PubChem CID: 18947696

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3811994
• LogD (pH = 7.4): 5.3811994
• Log P: 5.3811994
• Molar Refractivity: 46.3607 cm^3
• Polarizability: 19.549381 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%