4-ethyl-3-nitrobenzaldehyde

• ChemBase ID: 141953
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: CCc1ccc(cc1[N+](=O)[O-])C=O
• Canonical SMILES: CCc1ccc(cc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C9H9NO3/c1-2-8-4-3-7(6-11)5-9(8)10(12)13/h3-6H,2H2,1H3
• InChIKey: PQNRTCSIGGYXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-ethyl-3-nitrobenzaldehyde
• Synonyms: 4-Ethyl-3-nitrobenzaldehyde; 4-乙基-3-硝基苯甲醛

Database IDs

• CAS Number: 4748-80-5
• MDL Number: MFCD03982635
• PubChem SID: 24882601; 162236185
• PubChem CID: 2060457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5837224
• LogD (pH = 7.4): 2.5837224
• Log P: 2.5837224
• Molar Refractivity: 49.6089 cm^3
• Polarizability: 17.72067 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98 °C/0.05 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.212 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.560(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26
• 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): C9H9NO3

DETAILS

Sigma Aldrich - 634085

Packaging
1, 5 g in glass bottle