3-[3-(4-bromophenyl)-1-(4-chlorophenyl)-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 140330
• Molecular Formular: C18H14BrClN2O2
• Molecular Mass: 405.67296
• Monoisotopic Mass: 403.99271738
• SMILES: c1cc(ccc1c1c(cn(n1)c1ccc(cc1)Cl)CCC(=O)O)Br
• Canonical SMILES: OC(=O)CCc1cn(nc1c1ccc(cc1)Br)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H14BrClN2O2/c19-14-4-1-12(2-5-14)18-13(3-10-17(23)24)11-22(21-18)16-8-6-15(20)7-9-16/h1-2,4-9,11H,3,10H2,(H,23,24)
• InChIKey: ZCBWGEKVGZXGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-bromophenyl)-1-(4-chlorophenyl)-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-bromophenyl)-1-(4-chlorophenyl)pyrazol-4-yl]propanoic acid
• Synonyms: 3-(4-Bromophenyl)-1-(4-chlorophenyl)pyrazole-4-propionic acid; 3-(4-溴苯基)-1-(4-氯苯基)吡唑-4-丙酸

Database IDs

• CAS Number: 870704-04-4
• MDL Number: MFCD07784416
• PubChem SID: 24884398; 162234574
• PubChem CID: 16218081

CALCULATED PROPERTIES

• Acid pKa: 3.6991084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7442155
• LogD (pH = 7.4): 2.240043
• Log P: 5.547254
• Molar Refractivity: 97.5201 cm^3
• Polarizability: 38.943424 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 156-160 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• 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): C18H14BrClN2O2

DETAILS

Sigma Aldrich - 659061

Packaging
5 g in glass bottle