5-amino-2,4-dichlorophenyl ethyl carbonate

• ChemBase ID: 42097
• Molecular Formular: C9H9Cl2NO3
• Molecular Mass: 250.07866
• Monoisotopic Mass: 248.99594851
• SMILES: c1(cc(c(cc1Cl)Cl)N)OC(=O)OCC
• Canonical SMILES: CCOC(=O)Oc1cc(N)c(cc1Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO3/c1-2-14-9(13)15-8-4-7(12)5(10)3-6(8)11/h3-4H,2,12H2,1H3
• InChIKey: IOPQPZVRZMXDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,4-dichlorophenyl ethyl carbonate
• IUPAC Traditional name: 5-amino-2,4-dichlorophenyl ethyl carbonate
• Synonyms: 5-Amino-2,4-dichlorophenyl ethyl carbonate

Database IDs

• MDL Number: MFCD00974509
• PubChem SID: 162046860
• PubChem CID: 2764265

CALCULATED PROPERTIES

• Acid pKa: 19.709074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9357255
• LogD (pH = 7.4): 2.9357688
• Log P: 2.9357693
• Molar Refractivity: 57.8726 cm^3
• Polarizability: 22.341953 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%