(2E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid

• ChemBase ID: 77986
• Molecular Formular: C11H11NO6
• Molecular Mass: 253.20814
• Monoisotopic Mass: 253.05863708
• SMILES: [N+](=O)(c1c(cc(c(c1)OC)OC)/C=C/C(=O)O)[O-]
• Canonical SMILES: COc1cc(/C=C/C(=O)O)c(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)
• InChIKey: BZIRMMAJZSOLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid; 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid; 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
• Synonyms: 3-(4,5-Dimethoxy-2-nitrophenyl)acrylic acid; 4,5-Dimethoxy-2-nitrocinnamic acid; 3-(4,5-Dimethoxy-2-nitrophenyl)acrylic acid; 3-(4,5-Dimethoxy-2-nitrophenyl)prop-2-enoic acid; 4,5-Dimethoxy-2-nitrocinnamic acid 98%; 4,5-二甲氧基-2-硝基肉桂酸

Database IDs

• CAS Number: 20567-38-8
• MDL Number: MFCD00017017
• PubChem SID: 24861364; 162042825
• PubChem CID: 735832

CALCULATED PROPERTIES

• Acid pKa: 3.1582446
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5556887
• LogD (pH = 7.4): -1.6917748
• Log P: 1.7607279
• Molar Refractivity: 62.3068 cm^3
• Polarizability: 23.246218 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 °C (dec.)(lit.); 293(dec.)°C; ca 293°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 95+%; 97%; 98%
• Linear Formula: O2NC6H2(OCH3)2CH=CHCO2H

DETAILS

Sigma Aldrich - 345997

Packaging
5 g in glass bottle