3-fluoro-4-(hydroxymethyl)benzonitrile

• ChemBase ID: 144313
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: c1cc(c(cc1C#N)F)CO
• Canonical SMILES: N#Cc1ccc(c(c1)F)CO
• InChI: InChI=1S/C8H6FNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,11H,5H2
• InChIKey: YGAURRAHPYQHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 3-fluoro-4-(hydroxymethyl)benzonitrile
• Synonyms: 4-Cyano-2-fluorobenzyl alcohol; 3-Fluoro-4-(hydroxymethyl)benzonitrile

Database IDs

• CAS Number: 219873-06-0
• MDL Number: MFCD09037779
• PubChem SID: 162238528
• PubChem CID: 11480543

CALCULATED PROPERTIES

• Acid pKa: 14.446673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2046942
• LogD (pH = 7.4): 1.2046942
• Log P: 1.2046942
• Molar Refractivity: 38.8119 cm^3
• Polarizability: 14.313165 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-68 °C
• Density: 1.27 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6FNO

DETAILS

Sigma Aldrich - 735280

Packaging
1 g in glass bottle