methyl 2-(dibromomethyl)-5-fluorobenzoate

• ChemBase ID: 118541
• Molecular Formular: C9H7Br2FO2
• Molecular Mass: 325.9570832
• Monoisotopic Mass: 323.87968168
• SMILES: c1(c(C(Br)Br)ccc(c1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(F)ccc1C(Br)Br
• InChI: InChI=1S/C9H7Br2FO2/c1-14-9(13)7-4-5(12)2-3-6(7)8(10)11/h2-4,8H,1H3
• InChIKey: PBSWHAFPOGGXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(dibromomethyl)-5-fluorobenzoate
• IUPAC Traditional name: methyl 2-(dibromomethyl)-5-fluorobenzoate
• Synonyms: methyl 2-(dibromomethyl)-5-fluorobenzoate

Database IDs

• MDL Number: MFCD21092027
• PubChem SID: 162098470
• PubChem CID: 52992064

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0135264
• LogD (pH = 7.4): 3.0135264
• Log P: 3.0135264
• Molar Refractivity: 58.8539 cm^3
• Polarizability: 22.263224 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.72136

Product Information

• Purity: 95+%