3-(4-nitrophenyl)prop-2-enoic acid

• ChemBase ID: 45274
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: [N+](=O)(c1ccc(/C=C/C(=O)O)cc1)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+
• InChIKey: XMMRNCHTDONGRJ-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)prop-2-enoic acid; (2E)-3-(4-nitrophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(4-nitrophenyl)prop-2-enoic acid; trans-P-nitrocinnamic acid
• Synonyms: (E)-3-(4-nitrophenyl)acrylic acid; 3-(4-Nitrophenyl)acrylic acid; 3-(4-Nitrophenyl)prop-2-enoic acid; 4-Nitrocinnamic acid 98%; 3-(4-Nitrophenyl)acrylic acid; p-NITROCINNAMIC ACID; trans-3-(4-Nitrophenyl)acrylic acid; trans-4-Nitrocinnamic acid; 3-(4-Nitrophenyl)-2-propenoic acid; 4-Nitrocinnamic acid, predominantly trans; 3-(4-nitrophenyl)prop-2-enoic acid; NSC 2067; NSC 638142; 4-Nitrocinnamic Acid; 反式-3-(4-硝基苯基)丙烯酸; 反式-4-硝基肉桂酸; 3-(4-硝基苯基)-2-丙烯酸; 4-硝基肉桂酸，主要为反式; 反-4-硝基肉桂酸

Database IDs

• CAS Number: 619-89-6; 882-06-4
• EC Number: 212-924-3; 210-617-9
• MDL Number: MFCD00007381
• Beilstein Number: 1369659; 2049190
• PubChem SID: 162050037; 24897514; 24886648
• PubChem CID: 737157

CALCULATED PROPERTIES

• Acid pKa: 3.5116603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09560876
• LogD (pH = 7.4): -1.2957999
• Log P: 2.0760705
• Molar Refractivity: 49.3804 cm^3
• Polarizability: 18.128496 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: ~290 °C (dec.); 289 - 291°C; 289 °C (dec.)(lit.); 290-296°C; ca 285°C; ca 290°C dec.
• Hydrophobicity(logP): 1.982

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: GE0353000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-68
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H341-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%; 95%; 95+%; 97%; 98+%
• Linear Formula: O2NC6H4CH=CHCO2H
• Empirical Formula (Hill Notation): C9H7NO4

DETAILS

MP Biomedicals - 05216423

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N16428

Packaging
25 g in poly bottle