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4-(Diethylamino)salicylaldehyde

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Name

4-(Diethylamino)salicylaldehyde

EINECS 241-745-3
CAS No. 17754-90-4 Density 1.133 g/cm3
PSA 40.54000 LogP 2.05090
Solubility Easily soluble in ethanol, acetone; soluble in benzene, ether, diluted hydrochloric acid; slightly soluble in water Melting Point 60-62 °C(lit.)
Formula C11H15NO2 Boiling Point 328.288 °C at 760 mmHg
Molecular Weight 193.246 Flash Point 152.343 °C
Transport Information N/A Appearance beige to purple crystalline powder
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 17754-90-4 (4-(Diethylamino)salicylaldehyde) Hazard Symbols IrritantXi
Synonyms

Salicylaldehyde,4-(diethylamino)- (6CI,8CI);4-(Diethylamino)-2-hydroxybenzaldehyde;4-(N,N-Diethylamino)-2-hydroxybenzaldehyde;p-(Diethylamino)salicylaldehyde;

Article Data 23

4-(Diethylamino)salicylaldehyde Consensus Reports

Reported in EPA TSCA Inventory.

4-(Diethylamino)salicylaldehyde Specification

The 4-(Diethylamino)salicylaldehyde, with the CAS registry number 17754-90-4, is also known as 2-Hydroxy-4-diethylaminobenzaldehyde. It belongs to the product categories of Aromatic Aldehydes & Derivatives (substituted); Heterocyclic Compounds. Its EINECS number is 241-745-3. This chemical's molecular formula is C11H15NO2 and molecular weight is 193.24. What's more, its systematic name is 4-(Diethylamino)-2-hydroxybenzaldehyde. This chemical is stable at common pressure and temperature, and it should be sealed and stored in containers with dry inert gas which are placed in ventilated and dry places. Moreover, it should be protected from oxides, air and light. It is used as dye and organic intermediate.

Physical properties of 4-(Diethylamino)salicylaldehyde are: (1)ACD/LogP: 2.774; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.72; (5)ACD/BCF (pH 5.5): 75.13; (6)ACD/BCF (pH 7.4): 65.92; (7)ACD/KOC (pH 5.5): 765.03; (8)ACD/KOC (pH 7.4): 671.18; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 40.54 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 58.467 cm3; (15)Molar Volume: 170.534 cm3; (16)Polarizability: 23.178×10-24cm3; (17)Surface Tension: 48.03 dyne/cm; (18)Density: 1.133 g/cm3; (19)Flash Point: 152.343 °C; (20)Enthalpy of Vaporization: 59.333 kJ/mol; (21)Boiling Point: 328.288 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1ccc(cc1O)N(CC)CC
(2)Std. 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
(3)Std. InChIKey: XFVZSRRZZNLWBW-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 oral > 2gm/kg (2000mg/kg)   National Technical Information Service. Vol. OTS0534448,
mouse LD50 oral 1131mg/kg (1131mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. OTS0533628,
rat LD50 oral 2262mg/kg (2262mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS
National Technical Information Service. Vol. OTS0533628,
rat LD50 skin > 2500mg/kg (2500mg/kg)   National Technical Information Service. Vol. OTS0534448,

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