methyl 4-(2,3-dichloropyridin-4-yl)benzoate

• ChemBase ID: 43490
• Molecular Formular: C13H9Cl2NO2
• Molecular Mass: 282.12206
• Monoisotopic Mass: 281.00103389
• SMILES: c1(c(c2ccc(C(=O)OC)cc2)ccnc1Cl)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccnc(c1Cl)Cl
• InChI: InChI=1S/C13H9Cl2NO2/c1-18-13(17)9-4-2-8(3-5-9)10-6-7-16-12(15)11(10)14/h2-7H,1H3
• InChIKey: ZLDDFNXHJWLKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,3-dichloropyridin-4-yl)benzoate
• IUPAC Traditional name: methyl 4-(2,3-dichloropyridin-4-yl)benzoate
• Synonyms: methyl 4-(2,3-dichloro-4-pyridinyl)benzenecarboxylate; Methyl 4-(2,3-dichloro-4-pyridinyl)-benzenecarboxylate; Methyl 4-(2,3-dichloropyridin-4-yl)benzoate

Database IDs

• MDL Number: MFCD12025917
• PubChem SID: 162048253
• PubChem CID: 45588262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8345413
• LogD (pH = 7.4): 3.8345423
• Log P: 3.8345423
• Molar Refractivity: 71.7335 cm^3
• Polarizability: 28.650383 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 172 °C; 171-172°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%