3,5-difluoro-4-formylbenzonitrile

• ChemBase ID: 141231
• Molecular Formular: C8H3F2NO
• Molecular Mass: 167.1123264
• Monoisotopic Mass: 167.01827016
• SMILES: c1c(cc(c(c1F)C=O)F)C#N
• Canonical SMILES: O=Cc1c(F)cc(cc1F)C#N
• InChI: InChI=1S/C8H3F2NO/c9-7-1-5(3-11)2-8(10)6(7)4-12/h1-2,4H
• InChIKey: GOBXWYWTZCKDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-formylbenzonitrile
• IUPAC Traditional name: 3,5-difluoro-4-formylbenzonitrile
• Synonyms: 3,5-Difluoro-4-formylbenzonitrile; 3,5-Difluoro-4-forMylbenzonitrile; 3,5-二氟-4-甲酰苯甲腈

Database IDs

• CAS Number: 467442-15-5
• MDL Number: MFCD08457661
• PubChem SID: 24885139; 162235466
• PubChem CID: 16218256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8272482
• LogD (pH = 7.4): 1.8272482
• Log P: 1.8272482
• Molar Refractivity: 38.7964 cm^3
• Polarizability: 13.582635 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H3F2NO

DETAILS

Sigma Aldrich - 673048

Packaging
500 mg in glass bottle