2-amino-4,5-diphenylfuran-3-carbonitrile

• ChemBase ID: 39734
• Molecular Formular: C17H12N2O
• Molecular Mass: 260.28998
• Monoisotopic Mass: 260.09496301
• SMILES: c1(c(c(oc1N)c1ccccc1)c1ccccc1)C#N
• Canonical SMILES: N#Cc1c(N)oc(c1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H12N2O/c18-11-14-15(12-7-3-1-4-8-12)16(20-17(14)19)13-9-5-2-6-10-13/h1-10H,19H2
• InChIKey: BPFMLOQVCKVCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-diphenylfuran-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,5-diphenylfuran-3-carbonitrile
• Synonyms: 2-Amino-4,5-diphenyl-3-furonitrile; 2-Amino-4,5-diphenylfuran-3-carbonitrile; 2-Amino-4,5-diphenyl-3-furancarbonitrile; 2-氨基-4,5-二苯基-3-呋喃甲腈

Database IDs

• CAS Number: 5503-73-1
• MDL Number: MFCD00274265
• PubChem SID: 161003041; 24868672
• PubChem CID: 389699

CALCULATED PROPERTIES

• Acid pKa: 16.830301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4444044
• LogD (pH = 7.4): 3.4444044
• Log P: 3.4444044
• Molar Refractivity: 78.3966 cm^3
• Polarizability: 32.20141 Å^3
• Polar Surface Area: 62.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198 °C; 196-198°C; 201-205 °C(lit.); 205-208°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%
• Empirical Formula (Hill Notation): C17H12N2O

DETAILS

Sigma Aldrich - 452009

Packaging
1, 10 g in glass bottle