methyl 3-(bromomethyl)-2-cyanobenzoate

• ChemBase ID: 243433
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: c1(c(C(=O)OC)cccc1CBr)C#N
• Canonical SMILES: COC(=O)c1cccc(c1C#N)CBr
• InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)8-4-2-3-7(5-11)9(8)6-12/h2-4H,5H2,1H3
• InChIKey: HVSUMZSNMHFTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-2-cyanobenzoate
• IUPAC Traditional name: methyl 3-(bromomethyl)-2-cyanobenzoate
• Synonyms: methyl 3-(bromomethyl)-2-cyanobenzoate

Database IDs

• MDL Number: MFCD14584410
• PubChem SID: 164299343
• PubChem CID: 57944005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6055562
• LogD (pH = 7.4): 2.6055562
• Log P: 2.6055562
• Molar Refractivity: 56.6553 cm^3
• Polarizability: 21.210566 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%