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68840-08-4

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Basic Information
CAS No.: 68840-08-4
Name: 5-Acetylsalicylaldehyde
Article Data: 8
Molecular Structure:
Molecular Structure of 68840-08-4 (5-Acetylsalicylaldehyde)
Formula: C9H8O3
Molecular Weight: 164.161
Synonyms: 5-acetyl-2-hydroxy-benzaldehyde;
EINECS: 272-438-2
Density: 1.252 g/cm3
Boiling Point: 321 °C at 760mmHg
Flash Point: 162.2 °C
PSA: 54.37000
LogP: 1.40730
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Specification

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