{[5-(hydroxymethyl)furan-2-yl]methyl}dimethylazanium chloride

• ChemBase ID: 302213
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C[NH+](C)Cc1ccc(o1)CO.[Cl-]
• Canonical SMILES: OCc1ccc(o1)C[NH+](C)C.[Cl-]
• InChI: InChI=1S/C8H13NO2.ClH/c1-9(2)5-7-3-4-8(6-10)11-7;/h3-4,10H,5-6H2,1-2H3;1H
• InChIKey: UDLQUVLALYCAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(hydroxymethyl)furan-2-yl]methyl}dimethylazanium chloride
• IUPAC Traditional name: {[5-(hydroxymethyl)furan-2-yl]methyl}dimethylazanium chloride
• Synonyms: 5-(Dimethylaminomethyl)furfuryl alcohol hydrochloride; 5-(二甲基氨基甲基)糠基乙醇.盐酸盐

Database IDs

• CAS Number: 81074-81-9
• EC Number: 279-686-0
• MDL Number: MFCD00040971
• Beilstein Number: 3703424

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.3757427
• LogD (pH = 7.4): -0.60786116
• Log P: 0.12754059
• Molar Refractivity: 54.7019 cm^3
• Polarizability: 16.637852 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.726023
• H Acceptors: 1
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

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

Product Information

• Purity: 96%