furan-3-carbonitrile

• ChemBase ID: 88136
• Molecular Formular: C5H3NO
• Molecular Mass: 93.08342
• Monoisotopic Mass: 93.02146372
• SMILES: o1ccc(c1)C#N
• Canonical SMILES: N#Cc1cocc1
• InChI: InChI=1S/C5H3NO/c6-3-5-1-2-7-4-5/h1-2,4H
• InChIKey: ZQFYJHMUAWCEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-3-carbonitrile
• IUPAC Traditional name: furan-3-carbonitrile
• Synonyms: 3-Cyanofuran; Furan-3-carbonitrile; 3-Furonitrile; 3-Furonitrile; furan-3-carbonitrile; 3-呋喃甲睛; 3-呋喃腈; 3-呋喃甲腈

Database IDs

• CAS Number: 30078-65-0
• EC Number: 000-000-0
• MDL Number: MFCD00067042
• Beilstein Number: 507009
• PubChem SID: 162075168
• PubChem CID: 100698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9695875
• LogD (pH = 7.4): 0.9695875
• Log P: 0.9695875
• Molar Refractivity: 24.293 cm^3
• Polarizability: 9.042976 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C; 28-30°C; 28-32 °C; 29 - 31°C
• Boiling Point: 150-151°C; 150-151°C
• Flash Point: 118.4 °F; 48 °C; 53°C; 53°C(127°F)
• Density: 1.073 g/mL at 25 °C
• Refractive Index: 1.4790; n20/D 1.471
• Hydrophobicity(logP): 0.751

Safety Information

• Storage Warning: Flammable/Harmful/Toxic
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1325; UN2926
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3; III
• Risk Statements: 10-20/21/22; 11-20/21/22-37/38-41
• Safety Statements: 23-36/37; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H318-H332-H335; H331-H302-H312-H228
• GHS Precautionary statements: P210-P241-P302+P352-P321-P405-P501A; P210-P261-P280-P305 + P351 + P338
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3NO

DETAILS

Sigma Aldrich - 715700

Packaging
1, 5 g in glass bottle