methyl 2-(bromomethyl)-3-chlorobenzoate

• ChemBase ID: 70149
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: C(=O)(c1c(c(ccc1)Cl)CBr)OC
• Canonical SMILES: COC(=O)c1cccc(c1CBr)Cl
• InChI: InChI=1S/C9H8BrClO2/c1-13-9(12)6-3-2-4-8(11)7(6)5-10/h2-4H,5H2,1H3
• InChIKey: BZXFVKQUKUJTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-3-chlorobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-3-chlorobenzoate
• Synonyms: Methyl 2-bromomethyl-3-chlorobenzoate; Methyl 2-(bromomethyl)-3-chlorobenzoate; Methyl 2-bromomethyl-3-chloro-benzoate

Database IDs

• CAS Number: 188187-03-3
• MDL Number: MFCD04114322
• PubChem SID: 162035874
• PubChem CID: 11032726

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: 21.31907 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 98%