methyl 2-chloro-4-(1H-1,2,4-triazol-1-yl)benzoate

• ChemBase ID: 42796
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: c1(c(cc(n2ncnc2)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)n1ncnc1
• InChI: InChI=1S/C10H8ClN3O2/c1-16-10(15)8-3-2-7(4-9(8)11)14-6-12-5-13-14/h2-6H,1H3
• InChIKey: LWJWMJWSQGGXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09152714
• PubChem SID: 162047559
• PubChem CID: 18795047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9799685
• LogD (pH = 7.4): 1.9800651
• Log P: 1.9800663
• Molar Refractivity: 60.4239 cm^3
• Polarizability: 22.883558 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%