4-cyano-3-fluorobenzoic acid

• ChemBase ID: 68624
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: C(=O)(c1cc(c(cc1)C#N)F)O
• Canonical SMILES: N#Cc1ccc(cc1F)C(=O)O
• InChI: InChI=1S/C8H4FNO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,(H,11,12)
• InChIKey: ZWKNDLMYSLLMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-3-fluorobenzoic acid
• IUPAC Traditional name: 4-cyano-3-fluorobenzoic acid
• Synonyms: 4-Cyano-3-fluorobenzoic acid; 4-Cyano-3-fluorobenzoic acid; 4-Carboxy-2-fluorobenzonitrile; 4-氰基-3-氟苯甲酸

Database IDs

• CAS Number: 176508-81-9
• MDL Number: MFCD03094324
• PubChem SID: 162034354
• PubChem CID: 2778468

CALCULATED PROPERTIES

• Acid pKa: 3.2849448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5675058
• LogD (pH = 7.4): -1.7996192
• Log P: 1.6296269
• Molar Refractivity: 39.2522 cm^3
• Polarizability: 14.27969 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-163°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C8H4FNO2

DETAILS

Sigma Aldrich - 679690

Packaging
1 g in glass bottle