Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
5-Acetylsalicylaldehyde |
EINECS | 272-438-2 |
CAS No. | 68840-08-4 | Density | 1.252 g/cm3 |
PSA | 54.37000 | LogP | 1.40730 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H8O3 | Boiling Point | 321 °C at 760mmHg |
Molecular Weight | 164.161 | Flash Point | 162.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
5-acetyl-2-hydroxy-benzaldehyde; |
Article Data | 8 |
The 5-Acetylsalicylaldehyde is an organic compound with the formula C9H8O3. The IUPAC name of this chemical is 5-acetyl-2-hydroxybenzaldehyde. With the CAS registry number 68840-08-4 and EINECS 272-438-2, it is also named as benzaldehyde, 5-acetyl-2-hydroxy-.
The other characteristics of 5-Acetylsalicylaldehyde can be summarized as: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 12.78; (6)ACD/BCF (pH 7.4): 1.26; (7)ACD/KOC (pH 5.5): 208.16; (8)ACD/KOC (pH 7.4): 20.59; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.601; (13)Molar Refractivity: 44.91 cm3; (14)Molar Volume: 131 cm3; (15)Polarizability: 17.8×10-24 cm3; (16)Surface Tension: 52.3 dyne/cm; (17)Enthalpy of Vaporization: 58.52 kJ/mol; (18)Vapour Pressure: 0.000163 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 11; (21)Exact Mass: 164.047344; (22)MonoIsotopic Mass: 164.047344; (23)Topological Polar Surface Area: 54.4; (24)Heavy Atom Count: 12; (25)Complexity: 188.
People can use the following data to convert to the molecule structure.
1. SMILES:O=Cc1cc(ccc1O)C(=O)C
2. InChI:InChI=1/C9H8O3/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-5,12H,1H3
3. InChIKey:JBZKDSMJNITUIW-UHFFFAOYAW
4. Std. InChI:InChI=1S/C9H8O3/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-5,12H,1H3
5. Std. InChIKey:JBZKDSMJNITUIW-UHFFFAOYSA-N