4-[2-(bromomethyl)-1,3-dioxolan-2-yl]benzonitrile

• ChemBase ID: 85955
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: N#Cc1ccc(cc1)C1(OCCO1)CBr
• Canonical SMILES: BrCC1(OCCO1)c1ccc(cc1)C#N
• InChI: InChI=1S/C11H10BrNO2/c12-8-11(14-5-6-15-11)10-3-1-9(7-13)2-4-10/h1-4H,5-6,8H2
• InChIKey: UPIQMVADUQYNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(bromomethyl)-1,3-dioxolan-2-yl]benzonitrile
• IUPAC Traditional name: 4-[2-(bromomethyl)-1,3-dioxolan-2-yl]benzonitrile
• Synonyms: 2-(Bromomethyl)-2-(4-cyanophenyl)-1,3-dioxolane; 4-[2-(Bromomethyl)-1,3-dioxolan-2-yl]benzonitrile

Database IDs

• CAS Number: 60207-22-9
• MDL Number: MFCD00052887
• PubChem SID: 162073071
• PubChem CID: 2796904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8967884
• LogD (pH = 7.4): 2.8967884
• Log P: 2.8967884
• Molar Refractivity: 59.5932 cm^3
• Polarizability: 22.93904 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful