{5-[(dimethylamino)methyl]furan-2-yl}methanol hydrochloride

• ChemBase ID: 150594
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: CN(C)Cc1ccc(o1)CO.Cl
• Canonical SMILES: OCc1ccc(o1)CN(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-[(dimethylamino)methyl]furan-2-yl}methanol hydrochloride
• IUPAC Traditional name: {5-[(dimethylamino)methyl]furan-2-yl}methanol hydrochloride
• Synonyms: 5-(Dimethylaminomethyl)furfuryl alcohol hydrochloride; 5-(二甲氨基甲基)糠醇盐酸盐

Database IDs

• CAS Number: 81074-81-9
• EC Number: 279-686-0
• MDL Number: MFCD00040971
• PubChem SID: 162244755; 24865736
• PubChem CID: 3086123

CALCULATED PROPERTIES

• Acid pKa: 13.726023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3757427
• LogD (pH = 7.4): -0.60786116
• Log P: 0.12754059
• Molar Refractivity: 43.685 cm^3
• Polarizability: 16.69969 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H14ClNO2

DETAILS

Sigma Aldrich - 411248

Packaging
5 g in glass bottle