dodecyl 4-chloro-3-nitrobenzoate

• ChemBase ID: 288288
• Molecular Formular: C19H28ClNO4
• Molecular Mass: 369.88292
• Monoisotopic Mass: 369.17068606
• SMILES: O=C(OCCCCCCCCCCCC)c1ccc(Cl)c([N+](=O)[O-])c1
• Canonical SMILES: CCCCCCCCCCCCOC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C19H28ClNO4/c1-2-3-4-5-6-7-8-9-10-11-14-25-19(22)16-12-13-17(20)18(15-16)21(23)24/h12-13,15H,2-11,14H2,1H3
• InChIKey: ZWKWRFBNNJDURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyl 4-chloro-3-nitrobenzoate
• IUPAC Traditional name: dodecyl 4-chloro-3-nitrobenzoate
• Synonyms: Dodecyl 4-chloro-3-nitrobenzoate

Database IDs

• CAS Number: 124809-77-4
• MDL Number: MFCD00186183
• PubChem SID: 180673819
• PubChem CID: 5098452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.4012
• LogD (pH = 7.4): 7.4012
• Log P: 7.4012
• Molar Refractivity: 99.8902 cm^3
• Polarizability: 38.79102 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%