methyl 2-(bromomethyl)-4-cyanobenzoate

• ChemBase ID: 83816
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: O=C(c1c(cc(cc1)C#N)CBr)OC
• Canonical SMILES: COC(=O)c1ccc(cc1CBr)C#N
• InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)9-3-2-7(6-12)4-8(9)5-11/h2-4H,5H2,1H3
• InChIKey: QMLVCVLSZNSKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-4-cyanobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-4-cyanobenzoate
• Synonyms: Methyl 2-bromomethyl-4-cyanobenzoate; Methyl 2-(bromomethyl)-4-cyanobenzoate; 2-BROMOMETHYL-4-CYANOBENZOIC ACID METHYL ESTER

Database IDs

• CAS Number: 165111-46-6
• MDL Number: MFCD09864855; MFCDN/A9864855
• PubChem SID: 162070933
• PubChem CID: 23359115

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: 21.208117 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%