4-chloro-5-methyl-2-(1H-pyrazol-3-yl)phenol

• ChemBase ID: 138345
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: Cc1cc(c(cc1Cl)c1cc[nH]n1)O
• Canonical SMILES: Oc1cc(C)c(cc1c1n[nH]cc1)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-6-4-10(14)7(5-8(6)11)9-2-3-12-13-9/h2-5,14H,1H3,(H,12,13)
• InChIKey: ZACPHJJGWLADHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-2-(1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 4-chloro-5-methyl-2-(1H-pyrazol-3-yl)phenol
• Synonyms: 4-Chloro-5-methyl-2-(1H-pyrazol-3-yl)phenol; 4-氯代-5-甲基-2-(1H-吡唑-3-基)苯酚

Database IDs

• CAS Number: 206986-84-7
• MDL Number: MFCD00209565
• PubChem SID: 162232601
• PubChem CID: 5780251

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 3.1233802
• LogD (pH = 7.4): 3.0556521
• Log P: 3.1244063
• Molar Refractivity: 56.3365 cm^3
• Polarizability: 22.30919 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.162167
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 164-166 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H9ClN2O