1-benzyl-1H-indazol-3-ol

• ChemBase ID: 59359
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1ccc2c(c1)c(nn2Cc1ccccc1)O
• Canonical SMILES: Oc1nn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C14H12N2O/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)
• InChIKey: SXPJFDSMKWLOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indazol-3-ol
• IUPAC Traditional name: 1-benzylindazol-3-ol
• Synonyms: 1-Benzyl-1,2-dihydro-3H-indazol-3-one; 1-Benzyl-1H-indazol-3-ol; 1-Benzyl-1H-indazol-3-ol; 1-Benzyl-3-hydroxy-1H-indazole; 1-Benzyl-3-hydroxy-1H-indazole; 1-苄基-3-羟基-1H-吲唑

Database IDs

• CAS Number: 2215-63-6
• EC Number: 218-680-4
• MDL Number: MFCD01631173
• PubChem SID: 162064122
• PubChem CID: 75181

CALCULATED PROPERTIES

• Acid pKa: 7.886377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.433604
• LogD (pH = 7.4): 3.3156168
• Log P: 3.435349
• Molar Refractivity: 78.1961 cm^3
• Polarizability: 26.648449 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C; 164-166°C; 165-169 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C14H12N2O

DETAILS

Sigma Aldrich - 722219

Packaging
25, 100 g in glass bottle