methyl 3-(bromomethyl)-4-chlorobenzoate

• ChemBase ID: 248930
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: c1(cc(C(=O)OC)ccc1Cl)CBr
• Canonical SMILES: COC(=O)c1ccc(c(c1)CBr)Cl
• InChI: InChI=1S/C9H8BrClO2/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4H,5H2,1H3
• InChIKey: OXXGTEJKZZKAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-4-chlorobenzoate
• IUPAC Traditional name: methyl 3-(bromomethyl)-4-chlorobenzoate
• Synonyms: methyl 3-(bromomethyl)-4-chlorobenzoate

Database IDs

• MDL Number: MFCD16036858
• PubChem SID: 164304840
• PubChem CID: 12144656

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.353505
• LogD (pH = 7.4): 3.353505
• Log P: 3.353505
• Molar Refractivity: 55.7385 cm^3
• Polarizability: 21.322243 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.606

Product Information

• Purity: 95%