methyl 2-(bromomethyl)-4-chlorobenzoate

• ChemBase ID: 70148
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: C(=O)(c1c(cc(cc1)Cl)CBr)OC
• Canonical SMILES: COC(=O)c1ccc(cc1CBr)Cl
• InChI: InChI=1S/C9H8BrClO2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3
• InChIKey: LGLIPOQXOPCFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-4-chlorobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-4-chlorobenzoate
• Synonyms: Methyl 2-(bromomethyl)-4-chlorobenzoate; Methyl 2-bromomethyl-4-chlorobenzoate

Database IDs

• CAS Number: 145908-29-8
• MDL Number: MFCD11505950
• PubChem SID: 162035873
• PubChem CID: 20814722

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: 21.31948 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+%