methyl 2-(bromomethyl)benzoate

• ChemBase ID: 68684
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(c1c(cccc1)CBr)OC
• Canonical SMILES: COC(=O)c1ccccc1CBr
• InChI: InChI=1S/C9H9BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3
• InChIKey: QKASDIPENBEWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)benzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)benzoate
• Synonyms: Methyl 2-bromomethylbenzoate; Methyl 2-(bromomethyl)benzoate

Database IDs

• CAS Number: 2417-73-4
• MDL Number: MFCD03425900
• PubChem SID: 162034414
• PubChem CID: 2734813

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7494602
• LogD (pH = 7.4): 2.7494602
• Log P: 2.7494602
• Molar Refractivity: 50.9337 cm^3
• Polarizability: 19.338299 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C
• Hydrophobicity(logP): 2.893

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%