methyl 2-chloro-4-(1H-imidazol-1-yl)benzoate

• ChemBase ID: 42780
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(c(cc(n2cncc2)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)n1ccnc1
• InChI: InChI=1S/C11H9ClN2O2/c1-16-11(15)9-3-2-8(6-10(9)12)14-5-4-13-7-14/h2-7H,1H3
• InChIKey: VFHCVVCHWCLHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-(1H-imidazol-1-yl)benzoate
• IUPAC Traditional name: methyl 2-chloro-4-(imidazol-1-yl)benzoate
• Synonyms: methyl 2-chloro-4-(1H-imidazol-1-yl)benzenecarboxylate; Methyl 2-chloro-4-(1H-imidazol-1-yl)-benzenecarboxylate

Database IDs

• MDL Number: MFCD09152705
• PubChem SID: 162047543
• PubChem CID: 24213750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2855976
• LogD (pH = 7.4): 1.8885549
• Log P: 1.9265
• Molar Refractivity: 70.8365 cm^3
• Polarizability: 23.740688 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%