furan-2-carbonitrile

• ChemBase ID: 86934
• Molecular Formular: C5H3NO
• Molecular Mass: 93.08342
• Monoisotopic Mass: 93.02146372
• SMILES: N#Cc1ccco1
• Canonical SMILES: N#Cc1ccco1
• InChI: InChI=1S/C5H3NO/c6-4-5-2-1-3-7-5/h1-3H
• InChIKey: YXDXXGXWFJCXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-carbonitrile
• IUPAC Traditional name: 2-cyanofuran; 2-furonitrile
• Synonyms: 2-Cyanofuran; 2-Furonitrile; 2-Furonitrile; 2-Furancarbonitrile; 2-Furyl cyanide; Furan-2-carbonitrile; 2-氰基呋喃; 2-呋喃甲酰腈; 2-呋喃甲腈

Database IDs

• CAS Number: 617-90-3
• EC Number: 210-537-4
• MDL Number: MFCD00003223
• Beilstein Number: 107033
• PubChem SID: 162074050; 24849823
• PubChem CID: 69245
• Chemspider ID: 62458
• Wikipedia Title: 2-Furonitrile

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.88958865
• LogD (pH = 7.4): 0.88958865
• Log P: 0.88958865
• Molar Refractivity: 24.1705 cm^3
• Polarizability: 9.047047 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless to light yellow
• Boiling Point: 146-148 °C(lit.); 146-148°C; 146-148°C; 147 °C
• Flash Point: 35 °C; 35°C; 35°C(95°F); 95 °F
• Density: 1.062; 1.064; 1.064 g/mL at 25 °C(lit.); 1.0650 @20 °C
• Refractive Index: 1.479; 1.4790; n20/D 1.479(lit.)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22; 10-20/21/22-41
• 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: H226-H302-H312-H318-H332; H311-H302-H332-H226
• GHS Precautionary statements: P260-P280H-P309-P310; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C5H3NO

DETAILS

Sigma Aldrich - 159573

Packaging
5, 25 g in glass bottle