7-oxo-7-phenylheptanoic acid

• ChemBase ID: 108265
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: OC(=O)CCCCCC(=O)c1ccccc1
• Canonical SMILES: OC(=O)CCCCCC(=O)c1ccccc1
• InChI: InChI=1S/C13H16O3/c14-12(11-7-3-1-4-8-11)9-5-2-6-10-13(15)16/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)
• InChIKey: DOQWHEUDAHLEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxo-7-phenylheptanoic acid
• IUPAC Traditional name: 7-oxo-7-phenylheptanoic acid
• Synonyms: 7-Oxo-7-phenylheptanoic acid; 6-Benzoylhexanoic acid; 6-BENZOYL HEXANOIC ACID; 7-Oxo-7-phenylheptanoic acid; 6-苄酰基己酸

Database IDs

• CAS Number: 7472-43-7
• MDL Number: MFCD00039608
• Beilstein Number: 2694641
• PubChem SID: 162093949
• PubChem CID: 344830

CALCULATED PROPERTIES

• Acid pKa: 4.2196474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3893532
• LogD (pH = 7.4): -0.33053014
• Log P: 2.6894622
• Molar Refractivity: 61.1571 cm^3
• Polarizability: 23.782587 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86°C

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: 94%; 98%

DETAILS

MP Biomedicals - 05206722

MP Biomedicals Rare Chemical collection