2-[(2E)-3-phenylprop-2-en-1-ylidene]propanedioic acid

• ChemBase ID: 110678
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: OC(=O)C(=C/C=C/c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(=C/C=C/c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H10O4/c13-11(14)10(12(15)16)8-4-7-9-5-2-1-3-6-9/h1-8H,(H,13,14)(H,15,16)/b7-4+
• InChIKey: BLPUXJIIRIWMSQ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-phenylprop-2-en-1-ylidene]propanedioic acid
• IUPAC Traditional name: 2-[(2E)-3-phenylprop-2-en-1-ylidene]propanedioic acid
• Synonyms: 2-Carboxy-5-phenyl-2,4-pentadienoic acid; Cinnamylidenemalonic acid; CINNAMYLIDENE MALONIC ACID; 肉桂基亚丙二酸

Database IDs

• CAS Number: 4472-92-8
• EC Number: 224-746-3
• MDL Number: MFCD00014345
• Beilstein Number: 1962423
• PubChem SID: 162088962
• PubChem CID: 822797

CALCULATED PROPERTIES

• Acid pKa: 3.6742141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4155732
• LogD (pH = 7.4): -3.711298
• Log P: 2.250545
• Molar Refractivity: 59.4528 cm^3
• Polarizability: 22.01219 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 208°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05215906

MP Biomedicals Rare Chemical collection