methyl 2-(4-nitrophenyl)butanoate

• ChemBase ID: 43288
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1cc(ccc1[N+](=O)[O-])C(C(=O)OC)CC
• Canonical SMILES: CCC(c1ccc(cc1)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C11H13NO4/c1-3-10(11(13)16-2)8-4-6-9(7-5-8)12(14)15/h4-7,10H,3H2,1-2H3
• InChIKey: RJRSBLADCYAQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-nitrophenyl)butanoate
• IUPAC Traditional name: methyl 2-(4-nitrophenyl)butanoate
• Synonyms: Methyl 2-(4-nitrophenyl)butanoate

Database IDs

• CAS Number: 24646-25-1
• MDL Number: MFCD10758074
• PubChem SID: 162048051
• PubChem CID: 18739630

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6844273
• LogD (pH = 7.4): 2.6844273
• Log P: 2.6844273
• Molar Refractivity: 58.6349 cm^3
• Polarizability: 22.20096 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%