(2E)-3-(4-acetamidophenyl)prop-2-enoic acid

• ChemBase ID: 42450
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=O)(/C=C/c1ccc(NC(=O)C)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C11H11NO3/c1-8(13)12-10-5-2-9(3-6-10)4-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-4+
• InChIKey: WGMFHSADKZJPGR-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-acetamidophenyl)prop-2-enoic acid; 3-(4-acetamidophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-acetamidophenyl)prop-2-enoic acid; 3-(4-acetamidophenyl)prop-2-enoic acid
• Synonyms: 3-[4-(Acetylamino)phenyl]acrylic acid; p-ACETAMINOCINNAMIC ACID; (2E)-3-[4-(Acetylamino)phenyl]acrylic acid; (2E)-3-[4-(Acetylamino)phenyl]prop-2-enoic acid; trans-4-(Acetylamino)cinnamic acid; 4-Acetamidocinnamic acid, predominantly trans; 4-乙酰胺基 肉桂酸, predo最低antly trans

Database IDs

• CAS Number: 7152-04-7
• EC Number: 000-000-0
• MDL Number: MFCD00016846
• Beilstein Number: 2724869
• PubChem SID: 162047213
• PubChem CID: 5357155

CALCULATED PROPERTIES

• Acid pKa: 3.9101799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.222088
• LogD (pH = 7.4): -1.8345056
• Log P: 1.3737966
• Molar Refractivity: 57.9229 cm^3
• Polarizability: 21.08643 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271 °C; 269-271°C; ca 259°C dec.
• Hydrophobicity(logP): 1.258

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: >95%; 95%; 98%

DETAILS

MP Biomedicals - 05207617

MP Biomedicals Rare Chemical collection