ethyl 2-bromo-5-(bromomethyl)benzoate

• ChemBase ID: 292535
• Molecular Formular: C10H10Br2O2
• Molecular Mass: 321.9932
• Monoisotopic Mass: 319.90475356
• SMILES: CCOC(=O)c1c(Br)ccc(CBr)c1
• Canonical SMILES: CCOC(=O)c1cc(CBr)ccc1Br
• InChI: InChI=1S/C10H10Br2O2/c1-2-14-10(13)8-5-7(6-11)3-4-9(8)12/h3-5H,2,6H2,1H3
• InChIKey: IJJHZSGMIWVXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-5-(bromomethyl)benzoate
• IUPAC Traditional name: ethyl 2-bromo-5-(bromomethyl)benzoate
• Synonyms: Ethyl 2-bromo-5-(bromomethyl)benzoate

Database IDs

• CAS Number: 1261483-52-6
• PubChem SID: 180678066
• PubChem CID: 70701035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8750207
• LogD (pH = 7.4): 3.8750207
• Log P: 3.8750207
• Molar Refractivity: 63.3051 cm^3
• Polarizability: 24.196003 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%