methyl 2-(bromomethyl)-6-chlorobenzoate

• ChemBase ID: 293399
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: O=C(OC)c1c(Cl)cccc1CBr
• Canonical SMILES: COC(=O)c1c(Cl)cccc1CBr
• InChI: InChI=1S/C9H8BrClO2/c1-13-9(12)8-6(5-10)3-2-4-7(8)11/h2-4H,5H2,1H3
• InChIKey: NJTSSAZFZFNFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-6-chlorobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-6-chlorobenzoate
• Synonyms: Methyl 2-(bromomethyl)-6-chlorobenzoate; Methyl 2-bromomethyl-6-chloro-benzoate

Database IDs

• CAS Number: 482578-63-2
• MDL Number: MFCD04114325
• PubChem SID: 180678930
• PubChem CID: 22935208

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: 21.332933 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 98%