methyl 4-bromo-3-(trifluoromethyl)benzoate

• ChemBase ID: 98616
• Molecular Formular: C9H6BrF3O2
• Molecular Mass: 283.0419496
• Monoisotopic Mass: 281.95032609
• SMILES: O=C(c1cc(c(cc1)Br)C(F)(F)F)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C9H6BrF3O2/c1-15-8(14)5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3
• InChIKey: DTVRLJMSCKUEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 4-bromo-3-(trifluoromethyl)benzoate
• Synonyms: Methyl 4-bromo-3-(trifluoromethyl)benzoate; 2-Bromo-5-(methoxycarbonyl)benzotrifluoride; Methyl 4-bromo-3-(trifluoromethyl)benzoate 98%

Database IDs

• CAS Number: 107317-58-8
• MDL Number: MFCD10566409
• PubChem SID: 162085012
• PubChem CID: 10891333

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: 19.19313 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95+%; 97%