4-butoxy-3-nitrobenzaldehyde

• ChemBase ID: 141956
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: CCCCOc1ccc(cc1[N+](=O)[O-])C=O
• Canonical SMILES: CCCCOc1ccc(cc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C11H13NO4/c1-2-3-6-16-11-5-4-9(8-13)7-10(11)12(14)15/h4-5,7-8H,2-3,6H2,1H3
• InChIKey: XWQYYXDQELBGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-butoxy-3-nitrobenzaldehyde
• Synonyms: 4-Butoxy-3-nitrobenzaldehyde; 4-丁氧基-3-硝基苯甲醛

Database IDs

• CAS Number: 351002-94-3
• MDL Number: MFCD05865157
• PubChem SID: 24874304; 162236188
• PubChem CID: 16213806

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.79196
• LogD (pH = 7.4): 2.79196
• Log P: 2.79196
• Molar Refractivity: 60.3035 cm^3
• Polarizability: 22.172201 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-31 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13NO4

DETAILS

Sigma Aldrich - 523194

Packaging
1, 5 g in glass bottle