4-(1H-imidazol-1-yl)phenol

• ChemBase ID: 5840
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1cc(O)ccc1n1ccnc1
• Canonical SMILES: Oc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
• InChIKey: CYKCUAPYWQDIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)phenol
• IUPAC Traditional name: 4-(1H-imidazol-1-yl)phenol; 4-(imidazol-1-yl)phenol
• Synonyms: 1-(4-Hydroxyphenyl)imidazole; 4-(Imidazol-1-yl)phenol; 4-(1H-IMIDAZOL-1-YL)PHENOL; 1-(p-hydroxyphenyl)imidazole; N-(4-Hydroxyphenyl)imidazole; 4-(1-Imidazolyl)phenol; 1-(4-羟基苯基)咪唑; 4-(咪唑-1-基)苯酚; 4-(1-咪唑基)苯酚

Database IDs

• CAS Number: 10041-02-8
• EC Number: 233-121-4
• MDL Number: MFCD00005281
• Beilstein Number: 509999
• PubChem SID: 24851073; 99444685; 160969267
• PubChem CID: 82315

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.95869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95750827
• LogD (pH = 7.4): 1.4001724
• Log P: 1.432845
• Molar Refractivity: 55.9873 cm^3
• Polarizability: 18.017763 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.87
• LOG S: -1.82
• Solubility (Water): 2.41e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 204-206 °C(lit.); 204-208°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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: 97%
• Empirical Formula (Hill Notation): C9H8N2O

DETAILS

DrugBank - DB08214

Drug information: experimental

Sigma Aldrich - 183725

Packaging
1 g in glass bottle