3-bromo-5-methoxybenzonitrile

• ChemBase ID: 68974
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: C(#N)c1cc(cc(c1)OC)Br
• Canonical SMILES: COc1cc(C#N)cc(c1)Br
• InChI: InChI=1S/C8H6BrNO/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3
• InChIKey: NNWRYZGZCCTKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxybenzonitrile
• IUPAC Traditional name: 3-bromo-5-methoxybenzonitrile
• Synonyms: 3-Bromo-5-methoxybenzonitrile; 3-Bromo-5-cyanoanisole; 3-Bromo-5-methoxybenzonitrile 99%

Database IDs

• CAS Number: 867366-91-4
• MDL Number: MFCD08061971
• PubChem SID: 162034704
• PubChem CID: 25067362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4404233
• LogD (pH = 7.4): 2.4404233
• Log P: 2.4404233
• Molar Refractivity: 45.8656 cm^3
• Polarizability: 17.521574 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-96°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%