4-(diethylamino)-2-hydroxybenzaldehyde

• ChemBase ID: 75118
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O=Cc1c(cc(cc1)N(CC)CC)O
• Canonical SMILES: CCN(c1ccc(c(c1)O)C=O)CC
• InChI: InChI=1S/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3
• InChIKey: XFVZSRRZZNLWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)-2-hydroxybenzaldehyde
• IUPAC Traditional name: 4-(diethylamino)-2-hydroxybenzaldehyde
• Synonyms: 4-(Diethylamino)salicylaldehyde; 4-Diethylamino-2-hydroxybenzaldehyde; 4-(Diethylamino)salicylaldehyde; 4-(Diethylamino)-2-hydroxybenzaldehyde; 4-(Diethylamino)salicylaldehyde; 4-Diethylaminosalicylaldehyde; 4-二乙氨基-2-羟基苯甲醛; 4-(二乙氨基)水杨醛; 4-二乙基氨基水杨醛

Database IDs

• CAS Number: 17754-90-4
• EC Number: 241-745-3
• MDL Number: MFCD00003326
• Beilstein Number: 2212234
• PubChem SID: 24853514; 162040036
• PubChem CID: 87293

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.849496
• LogD (pH = 7.4): 2.8247929
• Log P: 2.8538425
• Molar Refractivity: 58.5487 cm^3
• Polarizability: 21.3304 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.558073
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 60°C; 60-62 °C(lit.); 60-64°C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• RTECS: CU5615150
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303-H313
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: (C2H5)2NC6H3-2-(OH)CHO

DETAILS

Sigma Aldrich - 225681

Packaging
25 g in poly bottle
5 g in glass bottle