4-[bis(2-hydroxyethyl)amino]benzaldehyde

• ChemBase ID: 141924
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1cc(ccc1C=O)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc(cc1)C=O)CCO
• InChI: InChI=1S/C11H15NO3/c13-7-5-12(6-8-14)11-3-1-10(9-15)2-4-11/h1-4,9,13-14H,5-8H2
• InChIKey: YSDDPNWGLSGZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(2-hydroxyethyl)amino]benzaldehyde
• IUPAC Traditional name: 4-[bis(2-hydroxyethyl)amino]benzaldehyde
• Synonyms: 4-[N,N-Bis(2-hydroxyethyl)amino]benzaldehyde; 4-(Bis(2-hydroxyethyl)amino)benzaldehyde; 4-[N,N-BIS(2-HYDROXYETHYL)AMINO]BENZALDEHYDE; 4-[N,N-双(2-羟乙基)氨基]苯甲醛

Database IDs

• CAS Number: 27913-86-6
• MDL Number: MFCD04114397
• PubChem SID: 162236157; 24882314
• PubChem CID: 12824965

CALCULATED PROPERTIES

• Acid pKa: 15.27807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41358572
• LogD (pH = 7.4): 0.41358796
• Log P: 0.413588
• Molar Refractivity: 59.6552 cm^3
• Polarizability: 21.97827 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-62 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: (HOCH2CH2)2NC6H4CHO

DETAILS

Sigma Aldrich - 632198

Packaging
1, 5 g in glass bottle