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

• ChemBase ID: 147028
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CN(CCO)c1ccc(cc1)C=O
• Canonical SMILES: OCCN(c1ccc(cc1)C=O)C
• InChI: InChI=1S/C10H13NO2/c1-11(6-7-12)10-4-2-9(8-13)3-5-10/h2-5,8,12H,6-7H2,1H3
• InChIKey: JOCUIVLSLBBESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)(methyl)amino]benzaldehyde
• IUPAC Traditional name: 4-[(2-hydroxyethyl)(methyl)amino]benzaldehyde
• Synonyms: N-Methyl-N-(2-hydroxyethyl)-4-aminobenzaldehyde; 4-((2-Hydroxyethyl)(methyl)amino)benzaldehyde; N-甲基-N-(2-羟乙基)-4-氨基苯醛

Database IDs

• CAS Number: 1201-91-8
• MDL Number: MFCD00963547
• PubChem SID: 24877578; 162241220
• PubChem CID: 3614316

CALCULATED PROPERTIES

• Acid pKa: 15.579821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1035944
• LogD (pH = 7.4): 1.1036888
• Log P: 1.10369
• Molar Refractivity: 53.3629 cm^3
• Polarizability: 19.503452 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(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: 95+%; 96%
• Linear Formula: (HOCH2CH2)(CH3)NC6H4CHO

DETAILS

Sigma Aldrich - 528331

Packaging
25 g in glass bottle