3-(4-bromophenyl)propanenitrile

• ChemBase ID: 8926
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: N#CCCc1ccc(cc1)Br
• Canonical SMILES: N#CCCc1ccc(cc1)Br
• InChI: InChI=1S/C9H8BrN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
• InChIKey: QAWLKTDBUQOFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)propanenitrile
• IUPAC Traditional name: 3-(4-bromophenyl)propanenitrile
• Synonyms: 3-(4-Bromophenyl)propionitrile; 3-(4-Bromophenyl)propanenitrile 98%; 3-(4-Bromophenyl)propionitrile

Database IDs

• CAS Number: 57775-08-3
• MDL Number: MFCD01310795
• PubChem SID: 160972233
• PubChem CID: 2735611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8822644
• LogD (pH = 7.4): 2.8822644
• Log P: 2.8822644
• Molar Refractivity: 48.5687 cm^3
• Polarizability: 18.451801 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118°C/1mm
• Density: 1.420

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%