4-chloro-3-nitrophenyl acetate

• ChemBase ID: 83639
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: O(c1cc(c(cc1)Cl)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H6ClNO4/c1-5(11)14-6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
• InChIKey: GUSAZEAOPZVXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitrophenyl acetate
• IUPAC Traditional name: 4-chloro-3-nitrophenyl acetate
• Synonyms: 5-Acetoxy-2-chloronitrobenzene; 4-Chloro-3-nitrophenyl acetate

Database IDs

• CAS Number: 39653-86-6
• MDL Number: MFCD00126495
• PubChem SID: 162070756
• PubChem CID: 2780651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1245356
• LogD (pH = 7.4): 2.1245356
• Log P: 2.1245356
• Molar Refractivity: 49.3199 cm^3
• Polarizability: 18.69924 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant