4-(Chloromethyl)benzoic acid

The IUPAC name of 4-(Chloromethyl)benzoic acid is 4-(chloromethyl)benzoic acid. With the CAS registry number 1642-81-5, it is also named as Benzoic acid, 4-(chloromethyl)-. The product's categories are Aromatic Carboxylic Acids; Amides; Anilides; Anhydrides & Salts. Besides, it is white to slightly yellow crystalline powder, which should be stored in closed container in a cool, dry place at 2-8 °C. In addition, its molecular formula is C₈H₇ClO₂ and molecular weight is 170.59.

The other characteristics of this product can be summarized as: (1)EINECS: 216-697-1; (2)ACD/LogP: 2.16; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.77; (5)ACD/LogD (pH 7.4): -0.75; (6)ACD/BCF (pH 5.5): 1.04; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 14.32; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 2; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 42.94 cm³; (15)Molar Volume: 129.6 cm³; (16)Surface Tension: 49.9 dyne/cm; (17)Density: 1.315 g/cm³; (18)Flash Point: 145.9 °C; (19)Melting point: 201-202 °C; (20)Enthalpy of Vaporization: 59.03 kJ/mol; (21)Boiling Point: 317.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000159 mmHg at 25 °C.

Preparation of 4-(Chloromethyl)benzoic acid: first, you can produce p-Toluic acid by the catalytic oxidation of p-Xylene with Cobaltous naphthenate. And then chloridize p-Toluic acid by the use of Chlorobenzene. You will obtain this chemical by washing, filtration and drying.

Uses of 4-(Chloromethyl)benzoic acid: this chemical is used as an intermediate of pharmaceutical and dyes. Similarly, it can react with Ethanol to get 4-Chloromethyl-benzoic acid ethyl ester.



This reaction needs conc. H₂SO₄ by heating for 10 hours. The yield is 80 %.

When you are using this chemical, please be cautious about it as the following: it may cause burns. It also may cause sensitization by inhalation and skin contact. Please do not breathe dust. Moreover, it is irritating to eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should avoid suitable protective clothing, gloves and eye/face protection. Please take off immediately all contaminated clothing. Additionally, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: ClCc1ccc(C(=O)O)cc1
(2)InChI: InChI=1/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
(3)InChIKey: OITNBJHJJGMFBN-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
(5)Std. InChIKey: OITNBJHJJGMFBN-UHFFFAOYSA-N