2-fluoro-4-formylbenzonitrile

• ChemBase ID: 43397
• Molecular Formular: C8H4FNO
• Molecular Mass: 149.1218632
• Monoisotopic Mass: 149.02769197
• SMILES: c1c(c(cc(c1)C=O)F)C#N
• Canonical SMILES: O=Cc1ccc(c(c1)F)C#N
• InChI: InChI=1S/C8H4FNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H
• InChIKey: MYUPCEIJNBAAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-formylbenzonitrile
• IUPAC Traditional name: 2-fluoro-4-formylbenzonitrile
• Synonyms: 4-Cyano-3-fluorobenzaldehyde; 2-Fluoro-4-formylbenzonitrile 98%; 2-Fluoro-4-formyl-benzonitrile; 2-Fluoro-4-formylbenzenecarbonitrile; 2-Fluoro-4-formylbenzonitrile; 4-Cyano-3-fluorobenzaldehyde; 2-氟-4-甲酰基苯甲腈; 4-氰基-3-氟苯甲醛

Database IDs

• CAS Number: 101048-76-4
• MDL Number: MFCD06738989
• PubChem SID: 162048160
• PubChem CID: 11217339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6845462
• LogD (pH = 7.4): 1.6845462
• Log P: 1.6845462
• Molar Refractivity: 38.58 cm^3
• Polarizability: 13.76414 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C; 86-90°C; 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 96%
• Empirical Formula (Hill Notation): C8H4FNO

DETAILS

Sigma Aldrich - 682454

Packaging
500 mg in glass bottle