4-(3-chloropropyl)morpholine hydrochloride

• ChemBase ID: 75726
• Molecular Formular: C7H15Cl2NO
• Molecular Mass: 200.1061
• Monoisotopic Mass: 199.05306947
• SMILES: N1(CCOCC1)CCCCl.Cl
• Canonical SMILES: ClCCCN1CCOCC1.Cl
• InChI: InChI=1S/C7H14ClNO.ClH/c8-2-1-3-9-4-6-10-7-5-9;/h1-7H2;1H
• InChIKey: PQECODMSWJOUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloropropyl)morpholine hydrochloride
• IUPAC Traditional name: 4-(3-chloropropyl)morpholine hydrochloride
• Synonyms: 4-(3-chloropropyl)morpholine hydrochloride; 1-Chloro-3-(morpholin-4-yl)propane hydrochloride; 4-(3-Chloroprop-1-yl)morpholine hydrochloride, 65% solution in toluene; 4-(3-Chloropropyl)morpholine hydrochloride

Database IDs

• CAS Number: 57616-74-7
• EC Number: 260-851-0
• MDL Number: MFCD00035333
• Beilstein Number: 3684151
• PubChem SID: 162040644
• PubChem CID: 12296283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.80407095
• LogD (pH = 7.4): 0.5532894
• Log P: 0.6961186
• Molar Refractivity: 43.2713 cm^3
• Polarizability: 16.948196 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.088

Safety Information

• Storage Warning: Highly Flammable/Toxic/Corrosive
• 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: ≥96.5% (GC); 95%; 96.5-103.5% (AT); 97%
• Empirical Formula (Hill Notation): C7H14ClNO · HCl