4-[(4-hydroxy-2,5-dimethylphenyl)methyl]morpholin-4-ium chloride

• ChemBase ID: 301948
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: Cc1cc(c(cc1O)C)C[NH+]1CCOCC1.[Cl-]
• Canonical SMILES: Cc1cc(O)c(cc1C[NH+]1CCOCC1)C.[Cl-]
• InChI: InChI=1S/C13H19NO2.ClH/c1-10-8-13(15)11(2)7-12(10)9-14-3-5-16-6-4-14;/h7-8,15H,3-6,9H2,1-2H3;1H
• InChIKey: RLGUYDSHQWRANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]morpholin-4-ium chloride
• IUPAC Traditional name: 4-[(4-hydroxy-2,5-dimethylphenyl)methyl]morpholin-4-ium chloride
• Synonyms: 2,5-Dimethyl-4-(4-morpholinylmethyl)phenol hydrochloride hydrate; 2,5-二甲基-4-(吗啉甲基)苯酚盐酸盐一水化物

Database IDs

• CAS Number: 33625-43-3
• EC Number: 251-600-6
• MDL Number: MFCD00150097
• Beilstein Number: 4024300

CALCULATED PROPERTIES

• Acid pKa: 9.948038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9209928
• LogD (pH = 7.4): 2.2758603
• Log P: 2.4194195
• Molar Refractivity: 76.7554 cm^3
• Polarizability: 25.084667 Å^3
• Polar Surface Area: 33.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-185°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%

REFERENCES

• Intermediate for the preparation of ozalid dyes.