3-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 24761
• Molecular Formular: C10H7FN2O
• Molecular Mass: 190.1737832
• Monoisotopic Mass: 190.05424107
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN2O/c11-9-3-1-7(2-4-9)10-8(6-14)5-12-13-10/h1-6H,(H,12,13)
• InChIKey: CMXTUUXWJBLVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-fluorophenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(4-Fluorophenyl)-1H-pyrazole-4-carboxaldehyde 97%; 3-(4-Fluorophenyl)-1H-pyrazole-4-carbaldehyde; 3-(4-Fluorophenyl)-1H-pyrazole-4-carboxaldehyde; 3-(4-氟苯基)1H-吡唑-4-甲醛; 3-(4-氟苯基)-1H-吡唑-4-甲醛

Database IDs

• CAS Number: 306936-57-2
• MDL Number: MFCD01922131
• PubChem SID: 160988068; 24885753
• PubChem CID: 605439

CALCULATED PROPERTIES

• Acid pKa: 10.859789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.165665
• LogD (pH = 7.4): 2.1655598
• Log P: 2.1657097
• Molar Refractivity: 51.31 cm^3
• Polarizability: 19.63521 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-167°C; 167 - 169°C; 168 - 170 °C; 168-172 °C; 170°C
• Hydrophobicity(logP): 2.691

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H7FN2O

DETAILS

Sigma Aldrich - 683272

Packaging
1 g in glass bottle