ethyl (2E)-3-(2-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 149771
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: CCOC(=O)/C=C/c1ccccc1O
• Canonical SMILES: CCOC(=O)/C=C/c1ccccc1O
• InChI: InChI=1S/C11H12O3/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h3-8,12H,2H2,1H3/b8-7+
• InChIKey: SRBYHEKXHQYMRN-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(2-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(2-hydroxyphenyl)prop-2-enoate
• Synonyms: Ethyl trans-2-hydroxycinnamate; 反式-2-羟基肉桂酸乙酯

Database IDs

• CAS Number: 6236-62-0
• MDL Number: MFCD03094015
• PubChem SID: 24878819; 162243933
• PubChem CID: 5370692

CALCULATED PROPERTIES

• Acid pKa: 9.219394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5684738
• LogD (pH = 7.4): 2.5620632
• Log P: 2.5685563
• Molar Refractivity: 54.5585 cm^3
• Polarizability: 20.73503 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H4(OH)CH=CHCO2C2H5

DETAILS

Sigma Aldrich - 545287

Packaging
1 g in glass bottle