methyl 3-(bromomethyl)-4-cyanobenzoate

• ChemBase ID: 83794
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: O=C(c1cc(c(cc1)C#N)CBr)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)CBr)C#N
• InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)7-2-3-8(6-12)9(4-7)5-11/h2-4H,5H2,1H3
• InChIKey: YFQVXOFHILWYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-4-cyanobenzoate
• IUPAC Traditional name: methyl 3-(bromomethyl)-4-cyanobenzoate
• Synonyms: 2-Cyano-5-(methoxycarbonyl)benzyl bromide; 2-(Bromomethyl)-4-(methoxycarbonyl)benzonitrile; Methyl 3-(bromomethyl)-4-cyanobenzoate; Methyl 3-bromomethyl-4-cyanobenzoate

Database IDs

• CAS Number: 908562-25-4
• MDL Number: MFCD09839300
• PubChem SID: 162070911
• PubChem CID: 26343894

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: 21.208122 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant