5-methylfuran-2-carbonitrile

• ChemBase ID: 60385
• Molecular Formular: C6H5NO
• Molecular Mass: 107.11
• Monoisotopic Mass: 107.03711379
• SMILES: o1c(C#N)ccc1C
• Canonical SMILES: Cc1ccc(o1)C#N
• InChI: InChI=1S/C6H5NO/c1-5-2-3-6(4-7)8-5/h2-3H,1H3
• InChIKey: XGCRBVWSFYTMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylfuran-2-carbonitrile
• IUPAC Traditional name: 5-methylfuran-2-carbonitrile
• Synonyms: 5-Methyl-2-furonitrile; 5-Methyl-2-furonitrile; 5-甲基-2-糠腈

Database IDs

• CAS Number: 13714-86-8
• MDL Number: MFCD02093782
• PubChem SID: 162026126; 24874443
• PubChem CID: 642108

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.08915
• LogD (pH = 7.4): 1.08915
• Log P: 1.08915
• Molar Refractivity: 29.3202 cm^3
• Polarizability: 10.805468 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173-176 °C(lit.)
• Flash Point: 138.2 °F; 59 °C
• Density: 1.02 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.484(lit.)
• Hydrophobicity(logP): 1.25

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H332
• GHS Precautionary statements: P280
• 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: 95%; 97%
• Empirical Formula (Hill Notation): C6H5NO

DETAILS

Sigma Aldrich - 524778

Packaging
1 g in glass bottle