chloro(heptyloxy)methanone

• ChemBase ID: 287139
• Molecular Formular: C8H15ClO2
• Molecular Mass: 178.6565
• Monoisotopic Mass: 178.0760574
• SMILES: O=C(Cl)OCCCCCCC
• Canonical SMILES: CCCCCCCOC(=O)Cl
• InChI: InChI=1S/C8H15ClO2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3
• InChIKey: SATRZZYUXUGZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(heptyloxy)methanone
• IUPAC Traditional name: chloro(heptyloxy)methanone
• Synonyms: Heptyl carbonochloridate

Database IDs

• CAS Number: 33758-34-8
• MDL Number: MFCD00059484
• PubChem SID: 180672670
• PubChem CID: 118547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.58688
• LogD (pH = 7.4): 3.58688
• Log P: 3.58688
• Molar Refractivity: 45.8024 cm^3
• Polarizability: 18.132545 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%