4-cyano-2-fluorobenzoic acid

• ChemBase ID: 99894
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: OC(=O)c1c(cc(cc1)C#N)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C8H4FNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)
• InChIKey: KEJMSTJTAWACNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 164149-28-4
• EC Number: 000-000-0
• MDL Number: MFCD03094454
• Beilstein Number: 8051929
• PubChem SID: 162086141
• PubChem CID: 590659

CALCULATED PROPERTIES

• Acid pKa: 2.773473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0342237
• LogD (pH = 7.4): -1.8664383
• Log P: 1.6296269
• Molar Refractivity: 39.2522 cm^3
• Polarizability: 14.279767 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C; 214-218°C; 215-219 °C

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H335; H302-H318
• GHS Precautionary statements: P280G-P305+P351+P338; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H4FNO2

DETAILS

Sigma Aldrich - 703931

Packaging
5 g in glass bottle