4-nitrophenyl butanoate

• ChemBase ID: 133058
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: CCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3
• InChIKey: DVDUMIQZEUTAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl butanoate
• IUPAC Traditional name: 4-nitrophenyl butanoate
• Synonyms: p-Nitrophenyl butyrate; Butyric acid 4-nitrophenyl ester; 4-Nitrophenyl butyrate

Database IDs

• CAS Number: 2635-84-9
• MDL Number: MFCD00047734
• Beilstein Number: 1879729
• PubChem SID: 24897915; 162227335
• PubChem CID: 75834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6655955
• LogD (pH = 7.4): 2.6655955
• Log P: 2.6655955
• Molar Refractivity: 53.743 cm^3
• Polarizability: 20.35529 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.19 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%