4-nitro-2-(1H-pyrazol-3-yl)phenol

• ChemBase ID: 137120
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: c1cc(c(cc1[N+](=O)[O-])c1cc[nH]n1)O
• Canonical SMILES: Oc1ccc(cc1c1n[nH]cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O3/c13-9-2-1-6(12(14)15)5-7(9)8-3-4-10-11-8/h1-5,13H,(H,10,11)
• InChIKey: NPTPVROZEGBZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 4-nitro-2-(1H-pyrazol-3-yl)phenol
• Synonyms: 4-Nitro-2-(1H-pyrazol-3-yl)phenol; 4-硝基-2-(1H-吡唑-3-基)苯酚

Database IDs

• CAS Number: 351003-12-8
• MDL Number: MFCD03094028
• PubChem SID: 24878890; 162231385
• PubChem CID: 5845774

CALCULATED PROPERTIES

• Acid pKa: 6.186595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8662547
• LogD (pH = 7.4): 0.76366246
• Log P: 1.9469243
• Molar Refractivity: 53.8152 cm^3
• Polarizability: 20.567677 Å^3
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-214 °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): C9H7N3O3