(2E)-3-(2-chloro-5-nitrophenyl)prop-2-enoic acid

• ChemBase ID: 10309
• Molecular Formular: C9H6ClNO4
• Molecular Mass: 227.60124
• Monoisotopic Mass: 226.99853536
• SMILES: C(=C\C(=O)O)/c1c(Cl)ccc([N+](=O)[O-])c1
• Canonical SMILES: OC(=O)/C=C/c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+
• InChIKey: IHTLKLSRRSWIGD-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chloro-5-nitrophenyl)prop-2-enoic acid; 3-(2-chloro-5-nitrophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-chloro-5-nitrophenyl)prop-2-enoic acid; 3-(2-chloro-5-nitrophenyl)prop-2-enoic acid
• Synonyms: 2-Chloro-5-nitrocinnamic acid, predominantly trans; 2-Chloro-5-nitrocinnamic acid; 2-Chloro-5-nitrocinnamic acid 97%; 2-氯-5-硝基肉桂酸,主体成分为反式 98%

Database IDs

• CAS Number: 36015-19-7
• MDL Number: MFCD00063312
• Beilstein Number: 1972431
• PubChem SID: 160973616
• PubChem CID: 688107

CALCULATED PROPERTIES

• Acid pKa: 3.0837228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29441434
• LogD (pH = 7.4): -0.783653
• Log P: 2.6801152
• Molar Refractivity: 54.1852 cm^3
• Polarizability: 20.091763 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-221°C; 220-224°C; 222-223°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 98%