3-(3-bromophenyl)propanenitrile

• ChemBase ID: 8925
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: N#CCCc1cccc(c1)Br
• Canonical SMILES: N#CCCc1cccc(c1)Br
• InChI: InChI=1S/C9H8BrN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4H2
• InChIKey: DCQWMXLVAOMQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)propanenitrile
• IUPAC Traditional name: 3-(3-bromophenyl)propanenitrile
• Synonyms: 3-(3-Bromophenyl)propionitrile; 3-(3-Bromophenyl)propionitrile; 2-(3-Bromophenyl)ethyl cyanide; 3-(3-Bromophenyl)propanenitrile

Database IDs

• CAS Number: 376646-63-8
• MDL Number: MFCD01310794
• PubChem SID: 160972232
• PubChem CID: 2735610

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: 18.451824 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113°C/1mm; 118°C/1mm
• Density: 1.42

Safety Information

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

Product Information

• Purity: 98%