1-chloro-4-methoxybutane

• ChemBase ID: 164376
• Molecular Formular: C5H11ClO
• Molecular Mass: 122.59324
• Monoisotopic Mass: 122.04984265
• SMILES: ClCCCCOC
• Canonical SMILES: COCCCCCl
• InChI: InChI=1S/C5H11ClO/c1-7-5-3-2-4-6/h2-5H2,1H3
• InChIKey: DFLRARJQZRCCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methoxybutane
• IUPAC Traditional name: 1-chloro-4-methoxybutane
• Synonyms: 1-Chloro-4-methoxybutane; 4-Chlorobutyl Methyl Ether; 4-Methoxy-1-chlorobutane; 4-Methoxybutyl Chloride; Methyl 4-chlorobutyl Ether; NSC 83550; δ-Chlorobutyl Methyl Ether; 1-Chloro-4-methoxybutane

Database IDs

• CAS Number: 17913-18-7
• MDL Number: MFCD00209961
• PubChem SID: 162258511
• PubChem CID: 87363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3663617
• LogD (pH = 7.4): 1.3663617
• Log P: 1.3663617
• Molar Refractivity: 31.8658 cm^3
• Polarizability: 12.470732 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colorless Oil
• Hydrophobicity(logP): 1.252

Product Information

• Purity: 95%