6-chlorohexanal

• ChemBase ID: 88319
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: ClCCCCCC=O
• Canonical SMILES: ClCCCCCC=O
• InChI: InChI=1S/C6H11ClO/c7-5-3-1-2-4-6-8/h6H,1-5H2
• InChIKey: GVIQYWPEJQUXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chlorohexanal
• IUPAC Traditional name: 6-chlorohexanal
• Synonyms: 6-Chlorohexaldehyde; 6-Chlorohexanal

Database IDs

• CAS Number: 52387-36-7
• MDL Number: MFCD12031784
• PubChem SID: 162075292
• PubChem CID: 643049

CALCULATED PROPERTIES

• Acid pKa: 15.541191
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5701932
• LogD (pH = 7.4): 1.570193
• Log P: 1.5701932
• Molar Refractivity: 35.1279 cm^3
• Polarizability: 13.691418 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold/Store under Argon