7-phenylheptanoic acid

• ChemBase ID: 88697
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: O=C(CCCCCCc1ccccc1)O
• Canonical SMILES: OC(=O)CCCCCCc1ccccc1
• InChI: InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)
• InChIKey: ZVSXKFNTWOIGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenylheptanoic acid
• IUPAC Traditional name: 7-phenylheptanoic acid
• Synonyms: 7-Phenylheptanoic acid 95%+; 7-Phenylheptanoic acid; 7-苯基庚酸

Database IDs

• CAS Number: 40228-90-8
• MDL Number: MFCD00037801
• Beilstein Number: 1957081
• PubChem SID: 162075618
• PubChem CID: 520987

CALCULATED PROPERTIES

• Acid pKa: 4.8272986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0780685
• LogD (pH = 7.4): 1.3054817
• Log P: 3.8338375
• Molar Refractivity: 60.3706 cm^3
• Polarizability: 23.652958 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 20°C
• Boiling Point: 147-150°C/0.4mm
• Flash Point: >110°C(230°F)
• Density: 1.009
• Refractive Index: 1.5070

Safety Information

• Storage Warning: Irritant
• 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%