(2E)-4-oxo-4-phenylbut-2-enoic acid

• ChemBase ID: 53512
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: C(=C\C(=O)O)/C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/C(=O)O
• InChI: InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+
• InChIKey: PLPDHGOODMBBGN-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-oxo-4-phenylbut-2-enoic acid; 4-oxo-4-phenylbut-2-enoic acid
• IUPAC Traditional name: 3-benzoylacrylic acid (trans); 4-oxo-4-phenylbut-2-enoic acid
• Synonyms: 4-Oxo-4-phenyl-2-butenoic acid; 4-Oxo-4-phenyl-2-butenoic acid; trans-3-Benzoylacrylic acid; β-BENZOYL ACRYLIC ACID; (E)-4-oxo-4-phenylbut-2-enoic acid; 3-Benzoylacrylic acid, predominantly trans; 4-Oxo-4-phenylbut-2-enoic acid; 3-Benzoylacrylic acid; 4-氧代-4-苯基-2-丁烯酸; 反式-3-苯甲酰丙烯酸; 3-苯甲酰丙烯酸, 97%, 反式占主体成分

Database IDs

• CAS Number: 583-06-2; 17812-07-6
• EC Number: 209-496-5
• MDL Number: MFCD00014015
• Beilstein Number: 1817876
• PubChem SID: 24868705; 162058275
• PubChem CID: 676116

CALCULATED PROPERTIES

• Acid pKa: 3.4558332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32076845
• LogD (pH = 7.4): -1.6747869
• Log P: 1.7133247
• Molar Refractivity: 48.4241 cm^3
• Polarizability: 18.025515 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-97°C; 94-97 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• RTECS: EM9259050
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: C6H5COCH=CHCO2H

DETAILS

MP Biomedicals - 05224674

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 452475

Packaging
5 g in glass bottle