methyl 4-(1H-imidazol-1-yl)benzoate

• ChemBase ID: 39947
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(cncc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C11H10N2O2/c1-15-11(14)9-2-4-10(5-3-9)13-7-6-12-8-13/h2-8H,1H3
• InChIKey: KUBBZTZQWIGHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1H-imidazol-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(imidazol-1-yl)benzoate
• Synonyms: Methyl 4-(1H-imidazol-1-yl)benzenecarboxylate; Methyl 4-(1H-imidazol-1-yl)benzoate; Methyl 4-(1H-imidazol-1-yl)benzoate; 4-(1H-咪唑-1-基)苯甲酸甲酯

Database IDs

• CAS Number: 101184-08-1
• MDL Number: MFCD00127080
• PubChem SID: 24871306; 161003254
• PubChem CID: 2766374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76746446
• LogD (pH = 7.4): 1.3705239
• Log P: 1.4085
• Molar Refractivity: 66.0317 cm^3
• Polarizability: 21.831636 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-127 °C(lit.); 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: >95%; 95+%; 99%
• Empirical Formula (Hill Notation): C11H10N2O2

DETAILS

Sigma Aldrich - 476811

Packaging
1, 5 g in glass bottle