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

• ChemBase ID: 89014
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1=C(c2ccc(cc2)O)NCC1C
• Canonical SMILES: CC1CNC(=N1)c1ccc(cc1)O
• InChI: InChI=1S/C10H12N2O/c1-7-6-11-10(12-7)8-2-4-9(13)5-3-8/h2-5,7,13H,6H2,1H3,(H,11,12)
• InChIKey: PMBQYJGSKZZJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 868260-15-5
• MDL Number: MFCD07776876
• PubChem SID: 162075900; 24884773
• PubChem CID: 16218164

CALCULATED PROPERTIES

• Log P: 0.9662947
• Molar Refractivity: 51.4176 cm^3
• Polarizability: 19.41641 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.8417683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8896924
• LogD (pH = 7.4): 0.4396307

PROPERTIES

Physical Property

• Melting Point: 286-290 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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): C10H12N2O