7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonitrile

• ChemBase ID: 92180
• Molecular Formular: C7H4BrNO2S
• Molecular Mass: 246.08116
• Monoisotopic Mass: 244.91461137
• SMILES: s1c(c2c(c1Br)OCCO2)C#N
• Canonical SMILES: N#Cc1sc(c2c1OCCO2)Br
• InChI: InChI=1S/C7H4BrNO2S/c8-7-6-5(4(3-9)12-7)10-1-2-11-6/h1-2H2
• InChIKey: CNYIRGSQBVJHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonitrile
• IUPAC Traditional name: 7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonitrile
• Synonyms: 7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile; 7-Bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile 97%

Database IDs

• CAS Number: 88450-59-9; 884507-59-9
• MDL Number: MFCD08690307
• PubChem SID: 162078878
• PubChem CID: 18525891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1901045
• LogD (pH = 7.4): 2.1901045
• Log P: 2.1901045
• Molar Refractivity: 46.4096 cm^3
• Polarizability: 18.30454 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-150°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%