ethyl N-(3,4-dichlorophenyl)carbamate

• ChemBase ID: 289948
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: O=C(OCC)Nc1ccc(Cl)c(Cl)c1
• Canonical SMILES: CCOC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO2/c1-2-14-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: AOVLXBXJFYNQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(3,4-dichlorophenyl)carbamate
• IUPAC Traditional name: ethyl N-(3,4-dichlorophenyl)carbamate
• Synonyms: Ethyl (3,4-dichlorophenyl)carbamate

Database IDs

• CAS Number: 7159-94-6
• PubChem SID: 180675479
• PubChem CID: 81592

CALCULATED PROPERTIES

• Acid pKa: 12.920665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3951447
• LogD (pH = 7.4): 3.3951433
• Log P: 3.3951447
• Molar Refractivity: 56.9028 cm^3
• Polarizability: 21.604767 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%