methyl 3-bromo-5-fluorobenzoate

• ChemBase ID: 101657
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: c1(C(=O)OC)cc(cc(c1)Br)F
• Canonical SMILES: COC(=O)c1cc(F)cc(c1)Br
• InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
• InChIKey: JERAACCIOWRRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-5-fluorobenzoate
• IUPAC Traditional name: methyl 3-bromo-5-fluorobenzoate
• Synonyms: Methyl 3-bromo-5-fluorobenzoate; 3-Bromo-5-fluorobenzoic acid methyl ester; Methyl 3-bromo-5-fluorobenzoate; 3-溴-5-氟苯甲酸甲酯

Database IDs

• CAS Number: 334792-52-8
• MDL Number: MFCD07780735
• PubChem SID: 162088858
• PubChem CID: 21942598

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8881774
• LogD (pH = 7.4): 2.8881774
• Log P: 2.8881774
• Molar Refractivity: 45.9225 cm^3
• Polarizability: 17.490261 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5345
• Hydrophobicity(logP): 3.117

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%; 98%