3-(4,5-dihydro-1H-imidazol-2-yl)phenol

• ChemBase ID: 89007
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1=C(c2cccc(c2)O)NCC1
• Canonical SMILES: Oc1cccc(c1)C1=NCCN1
• InChI: InChI=1S/C9H10N2O/c12-8-3-1-2-7(6-8)9-10-4-5-11-9/h1-3,6,12H,4-5H2,(H,10,11)
• InChIKey: YMULJMVKZKHEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dihydro-1H-imidazol-2-yl)phenol
• IUPAC Traditional name: 3-(4,5-dihydro-1H-imidazol-2-yl)phenol
• Synonyms: 3-(4,5-Dihydro-1H-imidazol-2-yl)phenol; 3-(4,5-Dihydro-1H-imidazol-2-yl)phenol; 3-(4,5-二氢-1H-咪唑-2-基)酚

Database IDs

• CAS Number: 834884-99-0
• MDL Number: MFCD07776867
• PubChem SID: 24884777; 162075893
• PubChem CID: 16218165

CALCULATED PROPERTIES

• Acid pKa: 8.246137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4007163
• LogD (pH = 7.4): -0.2404484
• Log P: 0.5442934
• Molar Refractivity: 46.9988 cm^3
• Polarizability: 17.576065 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-201 °C

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): C9H10N2O

DETAILS

Sigma Aldrich - 666106

Packaging
1, 5 g in glass bottle