3-(3,4-Dihydroxy-phenyl)-propionaldehyde supplier

Name
3-(3,4-Dihydroxy-phenyl)-propionaldehyde
EINECS
CAS No. 545442-98-6
Article Data1
CAS DataBase
Density 1.25 g/cm³
Solubility
Melting Point
Formula C₉H₁₀O₃
Boiling Point 338.325 °C at 760 mmHg
Molecular Weight 166.17
Flash Point 172.616 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(3,4-Dihydroxyphenyl)propanal;
PSA 57.53000
LogP 1.22930

3-(3,4-Dihydroxy-phenyl)-propionaldehyde Specification

The chemical with CAS registry number of 545442-98-6 is named 3-(3,4-Dihydroxy-phenyl)-propionaldehyde. Its systematic name is 3-(3,4-Dihydroxyphenyl)propanal. In addition, the formula is C₉H₁₀O₃ and the molecular weight is 166.17.

Physical properties about this chemical are: (1)ACD/LogP: 0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.391; (4)ACD/LogD (pH 7.4): 0.388; (5)ACD/BCF (pH 5.5): 1.168; (6)ACD/BCF (pH 7.4): 1.159; (7)ACD/KOC (pH 5.5): 38.885; (8)ACD/KOC (pH 7.4): 38.595; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 57.53Å²; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 44.385 cm³; (15)Molar Volume: 132.936 cm³; (16)Polarizability: 17.596×10^-24cm³; (17)Surface Tension: 55.329 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 172.616 °C; (20)Enthalpy of Vaporization: 60.471 kJ/mol; (21)Boiling Point: 338.325 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: c1cc(c(cc1CCC=O)O)O
2. InChI: InChI=1/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-6,11-12H,1-2H2
3. InChIKey: HVIBSLHISRRALT-UHFFFAOYAU
4. Std. InChI: InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-6,11-12H,1-2H2
5. Std. InChIKey: HVIBSLHISRRALT-UHFFFAOYSA-N

Product Name

3-(3,4-Dihydroxy-phenyl)-propionaldehyde

3-(3,4-Dihydroxy-phenyl)-propionaldehyde Specification

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