methyl 4-(dibromomethyl)benzoate

• ChemBase ID: 230627
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: C(=O)(c1ccc(C(Br)Br)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(Br)Br
• InChI: InChI=1S/C9H8Br2O2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5,8H,1H3
• InChIKey: ZFNOTEGYJUCJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(dibromomethyl)benzoate
• IUPAC Traditional name: methyl 4-(dibromomethyl)benzoate
• Synonyms: 4-Dibromomethyl-benzoic acid methyl ester

Database IDs

• CAS Number: 131852-50-1
• MDL Number: MFCD03147229
• PubChem SID: 164286537
• PubChem CID: 3729087

CALCULATED PROPERTIES

• Log P: 2.866556
• Molar Refractivity: 58.6375 cm^3
• Polarizability: 22.33904 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.866556
• LogD (pH = 7.4): 2.866556

PROPERTIES

Physical Property

• Melting Point: 42 - 45°C
• Hydrophobicity(logP): 3.626

Product Information

• Purity: 95%