3-formylbenzoic acid (619-21-6)

The 3-Carboxybenzaldehyde, with its CAS registry number 619-21-6, has the IUPAC name of 3-formylbenzoic acid. For being a kind of white to light yellow powder, it is sensitive to air, with its product categories including Carboxylicacid; Aromatic Aldehydes & Derivatives (substituted).

The physical properties of this chemical are as below: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.05; (4)ACD/LogD (pH 7.4): -1.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.99; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 39.93 cm³; (15)Molar Volume: 113.6 cm³; (16)Polarizability: 15.83×10^-24 cm³; (17)Surface Tension: 58.6 dyne/cm; (18)Density: 1.321 g/cm³; (19)Flash Point: 168.6 °C; (20)Enthalpy of Vaporization: 60.63 kJ/mol; (21)Boiling Point: 331.7 °C at 760 mmHg; (22)Vapour Pressure: 6.11E-05 mmHg at 25°C; (23)Exact Mass: 150.031694; (24)MonoIsotopic Mass: 150.031694; (25)Topological Polar Surface Area: 54.4; (26)Heavy Atom Count: 11; (27)Complexity: 165.

Use of this chemical: 3-Carboxybenzaldehyde could react with 2-bromo-1-phenyl-ethanone to produce phenacyl 3-formylbenzoate. This reaction could happen in the presence of the reagent of KF and the solvent of tetrahydrofuran, and it needs the reaction time of 3.5 hours with its yield of 75%.

When you are dealing with this kind of chemical, you should be cautious. This is a kind of irritant chemical which is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)C(=O)O)C=O
(2)InChI: InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)
(3)InChIKey: UHDNUPHSDMOGCR-UHFFFAOYSA-N