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

• ChemBase ID: 76885
• Molecular Formular: C9H6ClNO4
• Molecular Mass: 227.60124
• Monoisotopic Mass: 226.99853536
• SMILES: [N+](=O)(c1c(ccc(c1)/C=C/C(=O)O)Cl)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H6ClNO4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1-5H,(H,12,13)
• InChIKey: QBDALTIMHOITIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid; 3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid; 3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
• Synonyms: trans-4-Chloro-3-nitrocinnamic acid; 4-Chloro-3-nitrocinnamic acid; 3-(4-Chloro-3-nitrophenyl)prop-2-enoic acid; 3-(4-Chloro-3-nitrophenyl)acrylic acid; 4-Chloro-3-nitrocinnamic acid 98%; 4-Chloro-3-nitrocinnamic acid; 反式-4-氯-3-硝基肉桂酸; 4-氯-3-硝基肉桂酸

Database IDs

• CAS Number: 20797-48-2
• MDL Number: MFCD00063311
• PubChem SID: 24858105; 162041786
• PubChem CID: 688108

CALCULATED PROPERTIES

• Acid pKa: 3.0763006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28755537
• LogD (pH = 7.4): -0.7846874
• Log P: 2.6801152
• Molar Refractivity: 54.1852 cm^3
• Polarizability: 20.112326 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-190°C; 186-188°C; 188-190 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(NO2)CH=CHCO2H

DETAILS

Sigma Aldrich - 300667

Packaging
5 g in glass bottle