6-bromo-2H-1,3-benzodioxole-5-carbonitrile

• ChemBase ID: 42401
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: c1c(c(cc2c1OCO2)C#N)Br
• Canonical SMILES: N#Cc1cc2OCOc2cc1Br
• InChI: InChI=1S/C8H4BrNO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,4H2
• InChIKey: YJAZLOORQHTWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2H-1,3-benzodioxole-5-carbonitrile
• IUPAC Traditional name: 6-bromo-2H-1,3-benzodioxole-5-carbonitrile
• Synonyms: 6-Bromo-1,3-benzodioxole-5-carbonitrile; 2-Bromo-4,5-methylenedioxybenzonitrile; 6-Bromopiperonylonitrile; 6-Bromo-1,3-benzodioxole-5-carbonitrile

Database IDs

• CAS Number: 6120-26-9
• MDL Number: MFCD02571372
• PubChem SID: 162047164
• PubChem CID: 2764398

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.221328
• LogD (pH = 7.4): 2.221328
• Log P: 2.221328
• Molar Refractivity: 45.1693 cm^3
• Polarizability: 17.597029 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-108 °C; 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C8H4BrNO2

DETAILS

Sigma Aldrich - 738913

包装
1, 5 g in glass bottle