2-(4-bromophenyl)-6-(4-chlorophenyl)pyridine-4-carboxylic acid

• ChemBase ID: 146254
• Molecular Formular: C18H11BrClNO2
• Molecular Mass: 388.64244
• Monoisotopic Mass: 386.96616828
• SMILES: c1cc(ccc1c1cc(cc(n1)c1ccc(cc1)Br)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc(cc(n1)c1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C18H11BrClNO2/c19-14-5-1-11(2-6-14)16-9-13(18(22)23)10-17(21-16)12-3-7-15(20)8-4-12/h1-10H,(H,22,23)
• InChIKey: APLDOGUHCNVFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-6-(4-chlorophenyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenyl)-6-(4-chlorophenyl)pyridine-4-carboxylic acid
• Synonyms: 2-(4-Bromophenyl)-6-(4-chlorophenyl)isonicotinic acid; 2-(4-Bromophenyl)-6-(4-chlorophenyl)pyridine-4-carboxylic acid; 2-(4-溴苯基)-6-(4-氯苯基)异烟酸; 2-(4-溴苯基)-6-(4-氯苯基)吡啶-4-羧酸

Database IDs

• CAS Number: 38935-52-3
• MDL Number: MFCD03094027
• PubChem SID: 162240453; 24878889
• PubChem CID: 3382466

CALCULATED PROPERTIES

• Acid pKa: 3.5953088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9427974
• LogD (pH = 7.4): 2.5041127
• Log P: 5.852105
• Molar Refractivity: 93.1133 cm^3
• Polarizability: 38.182896 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 291-294 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H11BrClNO2

DETAILS

Sigma Aldrich - 546348

Packaging
1 g in glass bottle