4-(4-chlorobutyl)morpholine hydrochloride

• ChemBase ID: 143369
• Molecular Formular: C8H17Cl2NO
• Molecular Mass: 214.13268
• Monoisotopic Mass: 213.06871953
• SMILES: C1COCCN1CCCCCl.Cl
• Canonical SMILES: ClCCCCN1CCOCC1.Cl
• InChI: InChI=1S/C8H16ClNO.ClH/c9-3-1-2-4-10-5-7-11-8-6-10;/h1-8H2;1H
• InChIKey: GVGLBMSAGIOHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorobutyl)morpholine hydrochloride
• IUPAC Traditional name: 4-(4-chlorobutyl)morpholine hydrochloride
• Synonyms: 4-(4-Chlorobutyl)morpholine hydrochloride

Database IDs

• CAS Number: 98997-74-1
• MDL Number: MFCD19053171
• Beilstein Number: 3687970
• PubChem SID: 162237589
• PubChem CID: 71310941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.36953917
• LogD (pH = 7.4): 1.0447205
• Log P: 1.2134813
• Molar Refractivity: 47.9159 cm^3
• Polarizability: 18.782505 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 21-25-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H314-H317
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310

Product Information

• Purity: 97.0-103.0% (T)
• Empirical Formula (Hill Notation): C8H16ClNO · HCl