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

• ChemBase ID: 23632
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(/C=C/c1ccc(cc1)OCC)O
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-5+
• InChIKey: DZLOUWYGNATKKZ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)prop-2-enoic acid; (2E)-3-(4-ethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(4-ethoxyphenyl)prop-2-enoic acid; (2E)-3-(4-ethoxyphenyl)prop-2-enoic acid
• Synonyms: 4-Ethoxycinnamic acid, predominantly trans; 4-Ethoxycinnamic acid, prediminantly trans; 3-(4-Ethoxyphenyl)acrylic acid; 3-(4-Ethoxyphenyl)prop-2-enoic acid; 4-Ethoxycinnamic acid; 3-(4-Ethoxyphenyl)acrylic acid; 4-乙氧基肉桂酸，主要为反式; 4-乙氧基肉桂酸, 绝大多数为反式

Database IDs

• CAS Number: 2373-79-7
• MDL Number: MFCD00016848
• Beilstein Number: 3198068
• PubChem SID: 24877582; 160986939
• PubChem CID: 704218

CALCULATED PROPERTIES

• Acid pKa: 3.956345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78378636
• LogD (pH = 7.4): -0.84834856
• Log P: 2.335223
• Molar Refractivity: 54.2717 cm^3
• Polarizability: 20.551859 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-197°C; 195-199 °C(lit.); 195-199°C

Safety Information

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

Product Information

• Purity: >95%; 97%; 98+%
• Linear Formula: C2H5OC6H4CH=CHCO2H

DETAILS

Apollo Scientific Ltd - OR27550

Predominantly trans

Sigma Aldrich - 528420

Packaging
1 g in glass bottle