ethyl 7-chloro-7-oxoheptanoate

• ChemBase ID: 297552
• Molecular Formular: C9H15ClO3
• Molecular Mass: 206.6666
• Monoisotopic Mass: 206.07097202
• SMILES: CCOC(=O)CCCCCC(=O)Cl
• Canonical SMILES: CCOC(=O)CCCCCC(=O)Cl
• InChI: InChI=1S/C9H15ClO3/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3
• InChIKey: NYZNYLOIPHDFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloro-7-oxoheptanoate
• IUPAC Traditional name: ethyl 7-chloro-7-oxoheptanoate
• Synonyms: 6-(Chloroformyl)hexanoic acid ethyl ester; Ethyl 6-(chloroformyl)hexanoate; 6-(氯甲酰基)己酸乙酯

Database IDs

• CAS Number: 14794-32-2
• MDL Number: MFCD00671507
• PubChem SID: 180683083
• PubChem CID: 543232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9712547
• LogD (pH = 7.4): 1.9712547
• Log P: 1.9712547
• Molar Refractivity: 50.7162 cm^3
• Polarizability: 20.078114 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

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: 95%