4-(4-fluorophenyl)benzonitrile

• ChemBase ID: 144497
• Molecular Formular: C13H8FN
• Molecular Mass: 197.2077232
• Monoisotopic Mass: 197.06407748
• SMILES: c1cc(ccc1C#N)c1ccc(cc1)F
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(cc1)F
• InChI: InChI=1S/C13H8FN/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h1-8H
• InChIKey: URIGWZMDTRKUSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)benzonitrile
• IUPAC Traditional name: 4-(4-fluorophenyl)benzonitrile
• Synonyms: 4-(4-Fluorophenyl)benzonitrile; 4-(4-氟苯基)苯腈

Database IDs

• CAS Number: 10540-31-5
• MDL Number: MFCD05981088
• PubChem SID: 162238711; 24883719
• PubChem CID: 1393040

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6192694
• LogD (pH = 7.4): 3.6192694
• Log P: 3.6192694
• Molar Refractivity: 57.1322 cm^3
• Polarizability: 22.778843 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 37/38-41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H8FN

DETAILS

Sigma Aldrich - 649929

Packaging
5 g in glass bottle