3-bromo-2-ethylbenzonitrile

• ChemBase ID: 53020
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: c1ccc(c(c1C#N)CC)Br
• Canonical SMILES: CCc1c(C#N)cccc1Br
• InChI: InChI=1S/C9H8BrN/c1-2-8-7(6-11)4-3-5-9(8)10/h3-5H,2H2,1H3
• InChIKey: FOSAFYKPMWNNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-ethylbenzonitrile
• IUPAC Traditional name: 3-bromo-2-ethylbenzonitrile
• Synonyms: 3-Bromo-2-ethylbenzonitrile

Database IDs

• MDL Number: MFCD17011846
• PubChem SID: 162057783
• PubChem CID: 49757978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5560846
• LogD (pH = 7.4): 3.5560846
• Log P: 3.5560846
• Molar Refractivity: 49.0446 cm^3
• Polarizability: 18.519342 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%