methyl 2-bromo-5-cyanobenzoate

• ChemBase ID: 76232
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: Brc1c(cc(cc1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C#N)ccc1Br
• InChI: InChI=1S/C9H6BrNO2/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3
• InChIKey: SILKGSBMCDUFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-cyanobenzoate
• IUPAC Traditional name: methyl 2-bromo-5-cyanobenzoate
• Synonyms: 4-Bromo-3-(methoxycarbonyl)benzonitrile; Methyl 2-bromo-5-cyanobenzoate

Database IDs

• CAS Number: 1031927-03-3
• MDL Number: MFCD11035757
• PubChem SID: 162041139
• PubChem CID: 26370474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6015716
• LogD (pH = 7.4): 2.6015716
• Log P: 2.6015716
• Molar Refractivity: 51.4277 cm^3
• Polarizability: 19.496017 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%