2-phenylbutanamide

• ChemBase ID: 110997
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: CCC(C(=O)N)c1ccccc1
• Canonical SMILES: CCC(c1ccccc1)C(=O)N
• InChI: InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12)
• InChIKey: UNFGQCCHVMMMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbutanamide
• IUPAC Traditional name: benzeneacetamide, α-ethyl-
• Synonyms: 2-Phenylbutyramide; α-PHENYL-N-BUTYRAMIDE; 2-苯基丁酰胺

Database IDs

• CAS Number: 90-26-6
• EC Number: 201-980-4
• MDL Number: MFCD00025511
• PubChem SID: 162097035
• PubChem CID: 7011

CALCULATED PROPERTIES

• Acid pKa: 16.579952
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7916064
• LogD (pH = 7.4): 1.7916064
• Log P: 1.7916064
• Molar Refractivity: 48.3633 cm^3
• Polarizability: 18.904356 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: ES4955000
• 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: 97%

DETAILS

MP Biomedicals - 05217359

MP Biomedicals Rare Chemical collection