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

• ChemBase ID: 35096
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(/C=C/c1cc(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1)/C=C/C(=O)O
• InChI: InChI=1S/C11H12O3/c1-2-14-10-5-3-4-9(8-10)6-7-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b7-6+
• InChIKey: DOEYODSOYOGJQH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103986-73-8
• EC Number: 000-000-0
• MDL Number: MFCD00016843
• Beilstein Number: 3199271
• PubChem SID: 24877583; 160998403
• PubChem CID: 5709602

CALCULATED PROPERTIES

• Acid pKa: 4.221107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0364926
• LogD (pH = 7.4): -0.68376154
• Log P: 2.335223
• Molar Refractivity: 54.2717 cm^3
• Polarizability: 20.552626 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133 °C(lit.); 131-134°C; 132-134°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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%; 99%
• Linear Formula: C2H5OC6H4CH=CHCO2H

DETAILS

Sigma Aldrich - 528439

Packaging
5 g in glass bottle