(2E)-2-[(3-nitrophenyl)methylidene]butanoic acid

• ChemBase ID: 302075
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: CC/C(=C\c1cccc(c1)[N+](=O)[O-])/C(=O)O
• Canonical SMILES: CC/C(=C\c1cccc(c1)[N+](=O)[O-])/C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3,(H,13,14)/b9-6+
• InChIKey: QMUHBYNLXQHZNR-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(3-nitrophenyl)methylidene]butanoic acid
• IUPAC Traditional name: (2E)-2-[(3-nitrophenyl)methylidene]butanoic acid
• Synonyms: alpha-Ethyl-3-nitrocinnamic acid; α-乙基-3-硝基肉桂酸

Database IDs

• CAS Number: 124525-55-9
• EC Number: 000-000-0
• MDL Number: MFCD00134948
• Beilstein Number: 2618101

CALCULATED PROPERTIES

• Acid pKa: 3.5079184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93212885
• LogD (pH = 7.4): -0.45681596
• Log P: 2.9161897
• Molar Refractivity: 58.3385 cm^3
• Polarizability: 21.780958 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%