3-[4-(2-carboxyeth-1-en-1-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 139932
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1c(ccc(c1)/C=C/C(=O)O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)
• InChIKey: AAFXQFIGKBLKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-carboxyeth-1-en-1-yl)phenyl]prop-2-enoic acid; (2E)-3-{4-[(1E)-2-carboxyeth-1-en-1-yl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-[4-(2-carboxyeth-1-en-1-yl)phenyl]prop-2-enoic acid; (2E)-3-{4-[(1E)-2-carboxyeth-1-en-1-yl]phenyl}prop-2-enoic acid
• Synonyms: 1,4-Phenylenediacrylic acid; 1,4-Phenylenediacrylic acid; 1,4-Benzenediacrylic acid; 对苯二丙烯酸; 1,4-苯二丙烯酸

Database IDs

• CAS Number: 16323-43-6
• EC Number: 240-399-0
• MDL Number: MFCD00002698
• Beilstein Number: 2579464
• PubChem SID: 162234178; 24898318
• PubChem CID: 759280

CALCULATED PROPERTIES

• Acid pKa: 4.0766525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.010650056
• LogD (pH = 7.4): -3.4936233
• Log P: 2.2989266
• Molar Refractivity: 60.0618 cm^3
• Polarizability: 22.078463 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• 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: 97%; 98%
• Linear Formula: C6H4(CH=CHCO2H)2

DETAILS

Sigma Aldrich - P23903

Packaging
5 g in glass bottle