methyl 5-bromo-2-(trifluoromethyl)benzoate

• ChemBase ID: 288722
• Molecular Formular: C9H6BrF3O2
• Molecular Mass: 283.0419496
• Monoisotopic Mass: 281.95032609
• SMILES: O=C(OC)c1cc(Br)ccc1C(F)(F)F
• Canonical SMILES: COC(=O)c1cc(Br)ccc1C(F)(F)F
• InChI: InChI=1S/C9H6BrF3O2/c1-15-8(14)6-4-5(10)2-3-7(6)9(11,12)13/h2-4H,1H3
• InChIKey: NAYMMKZHAIWOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 5-bromo-2-(trifluoromethyl)benzoate
• Synonyms: Methyl 5-bromo-2-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 842136-32-7
• MDL Number: MFCD14697999
• PubChem SID: 180674253
• PubChem CID: 46311088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.623324
• LogD (pH = 7.4): 3.623324
• Log P: 3.623324
• Molar Refractivity: 51.6798 cm^3
• Polarizability: 19.192947 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%