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CAS No.: | 71989-93-0 |
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Name: | 2,4,6-TRIHYDROXYBENZOIC ACID MONOHYDRATE |
Molecular Structure: | |
Formula: | C7H6O5.H2O |
Molecular Weight: | 188.13 |
Synonyms: | Benzoicacid, 2,4,6-trihydroxy-, monohydrate (9CI); |
EINECS: | 201-467-5 |
Melting Point: | ~205 °C (dec.)(lit.) |
Boiling Point: | 426.5 °C at 760 mmHg |
Flash Point: | 225.9 °C |
Solubility: | Soluble in water. |
Appearance: | light beige micro-crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26 |
PSA: | 107.22000 |
LogP: | 0.43730 |
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The systematic name of this chemical is 2,4,6-Trihydroxybenzoic acid hydrate. With the CAS registry number 71989-93-0, it is also named as benzoic acid,2,4,6-trihydroxy-, hydrate (1:1). In addition, the molecular formula is C7H6O5.H2O. It is a kind of light beige micro-crystalline powder. Besides, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant.
Physical properties about 2,4,6-Trihydroxybenzoic acid hydrate are: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.35; (4)ACD/LogD (pH 7.4): -1.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.99 Å2; (13)Flash Point: 225.9 °C; (14)Enthalpy of Vaporization: 71.82 kJ/mol; (15)Boiling Point: 426.5 °C at 760 mmHg; (16)Vapour Pressure: 4.93E-08 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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)c1c(O)cc(O)cc1O.O
(2)InChI: InChI=1/C7H6O5.H2O/c8-3-1-4(9)6(7(11)12)5(10)2-3;/h1-2,8-10H,(H,11,12);1H2
(3)InChIKey: HWZIRFCGHAROOI-UHFFFAOYAN