4-nitrophenyl pentanoate

• ChemBase ID: 155419
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: CCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13NO4/c1-2-3-4-11(13)16-10-7-5-9(6-8-10)12(14)15/h5-8H,2-4H2,1H3
• InChIKey: RJQXEHRFVKJLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl pentanoate
• IUPAC Traditional name: 4-nitrophenyl pentanoate
• Synonyms: Pentanoic acid 4-nitrophenyl ester; 4-Nitrophenyl valerate

Database IDs

• CAS Number: 1956-07-6
• MDL Number: MFCD00057614
• PubChem SID: 162249557; 24897702
• PubChem CID: 532714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1101642
• LogD (pH = 7.4): 3.1101642
• Log P: 3.1101642
• Molar Refractivity: 58.344 cm^3
• Polarizability: 22.183441 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow liquid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C11H13NO4