4-(pyridin-4-yl)benzoic acid

• ChemBase ID: 66417
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: C(=O)(c1ccc(cc1)c1ccncc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccncc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,(H,14,15)
• InChIKey: DZLGZIGLHCRIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-yl)benzoic acid
• IUPAC Traditional name: 4-(pyridin-4-yl)benzoic acid
• Synonyms: 4-pyrid-4-ylbenzoic acid; 4-(4-Pyridyl)benzoic acid; 4-Pyridin-4-yl-benzoic acid; 4-(4-Carboxyphenyl)pyridine; 4-(Pyridin-4-yl)benzoic acid 95%; 4-(4-吡啶基)苯甲酸

Database IDs

• CAS Number: 4385-76-6
• MDL Number: MFCD04114574
• PubChem SID: 162032155
• PubChem CID: 1520811

CALCULATED PROPERTIES

• Acid pKa: 3.7829175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69737494
• LogD (pH = 7.4): -0.90473914
• Log P: 1.128144
• Molar Refractivity: 56.2935 cm^3
• Polarizability: 22.711428 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 300(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%