(2E)-3-(furan-2-yl)prop-2-enenitrile

• ChemBase ID: 147419
• Molecular Formular: C7H5NO
• Molecular Mass: 119.1207
• Monoisotopic Mass: 119.03711379
• SMILES: c1cc(oc1)/C=C/C#N
• Canonical SMILES: N#C/C=C/c1ccco1
• InChI: InChI=1S/C7H5NO/c8-5-1-3-7-4-2-6-9-7/h1-4,6H/b3-1+
• InChIKey: ZHKAQNFBQHPERX-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)prop-2-enenitrile
• IUPAC Traditional name: 2-furanacrylonitrile
• Synonyms: 2-Furanacrylonitrile, mixture of cis and trans; 2-呋喃丙烯腈（顺反异构体混合物）

Database IDs

• CAS Number: 7187-01-1
• EC Number: 230-550-9
• MDL Number: MFCD00003255
• PubChem SID: 162241607; 24894796
• PubChem CID: 5325137

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4209484
• LogD (pH = 7.4): 1.4209484
• Log P: 1.4209484
• Molar Refractivity: 34.4301 cm^3
• Polarizability: 12.392756 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C
• Density: 1.086 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.583(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5NO

DETAILS

Sigma Aldrich - F19574

Packaging
25 g in glass bottle