3-oxo-1,3-dihydro-2-benzofuran-1-carbonitrile

• ChemBase ID: 141804
• Molecular Formular: C9H5NO2
• Molecular Mass: 159.1415
• Monoisotopic Mass: 159.03202841
• SMILES: c1ccc2c(c1)C(OC2=O)C#N
• Canonical SMILES: N#CC1OC(=O)c2c1cccc2
• InChI: InChI=1S/C9H5NO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8H
• InChIKey: PUIVIZQHTBRFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-1,3-dihydro-2-benzofuran-1-carbonitrile
• IUPAC Traditional name: 3-oxo-1H-2-benzofuran-1-carbonitrile
• Synonyms: 1,3-Dihydro-3-oxo-1-isobenzofurancarbonitrile; 3-Cyano-3H-isobenzofuranone; 3-Cyanophthalide; 1,3-二氢-3-氧-1-异苯并呋喃甲腈; 3-氰基-3H-异苯并呋喃酮; 3-氰苯酞

Database IDs

• CAS Number: 27613-27-0
• MDL Number: MFCD15143655
• Beilstein Number: 4292885
• PubChem SID: 162236038
• PubChem CID: 11084153

CALCULATED PROPERTIES

• Acid pKa: 4.246793
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.007249482
• LogD (pH = 7.4): -1.4770442
• Log P: 1.2758385
• Molar Refractivity: 41.4471 cm^3
• Polarizability: 15.714025 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.5% (GC); 98%
• Empirical Formula (Hill Notation): C9H5NO2

DETAILS

Sigma Aldrich - 712930

Packaging
1 g in poly tube