5-(4-chlorophenyl)furan-2-carbonitrile

• ChemBase ID: 57978
• Molecular Formular: C11H6ClNO
• Molecular Mass: 203.62444
• Monoisotopic Mass: 203.0137915
• SMILES: c1(oc(cc1)C#N)c1ccc(cc1)Cl
• Canonical SMILES: N#Cc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H6ClNO/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-6H
• InChIKey: JTGMARZVNVXBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)furan-2-carbonitrile
• IUPAC Traditional name: 5-(4-chlorophenyl)furan-2-carbonitrile
• Synonyms: 5-(4-Chlorophenyl)-2-furonitrile; 5-(4-Chlorophenyl)-2-furonitrile; 5-(4-氯苯基)-2-糠腈

Database IDs

• CAS Number: 52939-07-8
• MDL Number: MFCD02256036
• PubChem SID: 24881048; 162062741
• PubChem CID: 4013651

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.06086
• LogD (pH = 7.4): 3.06086
• Log P: 3.06086
• Molar Refractivity: 53.989 cm^3
• Polarizability: 21.844477 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H6ClNO

DETAILS

Sigma Aldrich - 588903

Packaging
1 g in glass bottle