3-(2-ethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 35875
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=C\C(=O)O)/c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1/C=C/C(=O)O
• InChI: InChI=1S/C11H12O3/c1-2-14-10-6-4-3-5-9(10)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-7+
• InChIKey: UXTDCJJEJZCEBF-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenyl)prop-2-enoic acid; (2E)-3-(2-ethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-ethoxyphenyl)prop-2-enoic acid; (2E)-3-(2-ethoxyphenyl)prop-2-enoic acid
• Synonyms: 2-Ethoxycinnamic acid; (2E)-3-(2-Ethoxyphenyl)acrylic acid; 2-乙氧基肉桂酸

Database IDs

• CAS Number: 69038-81-9
• MDL Number: MFCD00016839
• Beilstein Number: 2693328
• PubChem SID: 160999182; 24877587
• PubChem CID: 736242

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.241188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0554382
• LogD (pH = 7.4): -0.66979
• Log P: 2.335223
• Molar Refractivity: 54.2717 cm^3
• Polarizability: 20.554115 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 134-136°C; 134-138 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98+%
• Linear Formula: C2H5OC6H4CH=CHCO2H

DETAILS

Sigma Aldrich - 528463

Packaging
1 g in glass bottle