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CAS No.: | 3006-96-0 |
---|---|
Name: | 4-(Hydroxymethyl)benzoic acid |
Article Data: | 76 |
Molecular Structure: | |
Formula: | C8H8O3 |
Molecular Weight: | 152.15 |
Synonyms: | p-Toluicacid, a-hydroxy- (6CI,7CI,8CI);4-Carboxybenzyl alcohol;p-(Hydroxymethyl)benzoic acid;p-Carboxybenzyl alcohol;a-Hydroxy-p-toluic acid; |
EINECS: | 628-233-9 |
Density: | 1.314 g/cm3 |
Melting Point: | 182-185 °C(lit.) |
Boiling Point: | 347.4 °C at 760 mmHg |
Flash Point: | 178.1 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
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The CAS registry number of Benzoic acid,4-(hydroxymethyl)- is 3006-96-0. The IUPAC name is 4-(hydroxymethyl)benzoic acid. In addition, the molecular formula is C8H8O3 and the molecular weight is 152.15. What's more, it belongs to the classes of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids; Linkers for Solid Phase Synthesis; Combinatorial Chemistry; Linkers; Synthetic Organic Chemistry; Biochemics; Bifunctional CrosslinkersCarbonyl Compounds; C8; Carboxylic Acids; Peptide Synthesis. And it should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 0.71; (2)ACD/LogD (pH 5.5): -0.66; (3)ACD/LogD (pH 7.4): -2.19; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.49; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 39.63 cm3; (14)Molar Volume: 115.7 cm3; (15)Polarizability: 15.71 ×10-24cm3; (16)Surface Tension: 60.5 dyne/cm; (17)Density: 1.314 g/cm3; (18)Flash Point: 178.1 °C; (19)Enthalpy of Vaporization: 62.44 kJ/mol; (20)Boiling Point: 347.4 °C at 760 mmHg; (21)Vapour Pressure: 2.03E-05 mmHg at 25°C.
Preparation of Benzoic acid,4-(hydroxymethyl)-: it can be prepared by 4-bromomethyl-benzoic acid. This reaction will need reagent H2O. The reaction time is 4 hours by heating. The yield is about 91%.
Uses of Benzoic acid,4-(hydroxymethyl)-: it can react with methanol to get 4-hydroxymethyl-benzoic acid methyl ester. This reaction will need reagent hydrochloric acid. The reaction time is 4 hours by heating. The yield is about 99%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)CO
(2)InChI: InChI=1/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)
(3)InChIKey: WWYFPDXEIFBNKE-UHFFFAOYAK