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| CAS No.: | 62936-23-6 |
|---|---|
| Name: | 5-CHLOROVANILLIC ACID |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C8H7ClO4 |
| Molecular Weight: | 202.594 |
| Synonyms: | Vanillicacid, 5-chloro- (6CI);3-Chloro-4-hydroxy-5-methoxybenzoic acid;5-Chlorovanillic acid;NSC 45930;5-Chloro-4-hydroxy-3-methoxybenzoic acid;3-Chlorovanillic acid; |
| EINECS: | 263-766-7 |
| Density: | 1.485 g/cm3 |
| Melting Point: | 240-242 °C |
| Boiling Point: | 352.3 °C at 760 mmHg |
| Flash Point: | 166.9 °C |
| Appearance: | Lurid powder |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 36 |
| PSA: | 66.76000 |
| LogP: | 1.75240 |
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- Total:34 Page 1 of 1 1
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Specification
The Benzoic acid,3-chloro-4-hydroxy-5-methoxy-, with the CAS registry number 62936-23-6, is also known as 5-Chlorovanillic acid. This chemical's molecular formula is C8H7ClO4 and molecular weight is 202.59. What's more, its systematic name is 3-Chloro-4-hydroxy-5-methoxybenzoic acid and its EINECS number is 263-766-7. Besides, it belongs to the product category of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. The product should be sealed and stored in containers which are placed in cool and dry places. It should be protected from oxidizers.
Physical properties of Benzoic acid,3-chloro-4-hydroxy-5-methoxy- are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.98; (4)ACD/LogD (pH 7.4): -0.6; (5)ACD/BCF (pH 5.5): 1.39; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 46.63 cm3; (15)Molar Volume: 136.3 cm3; (16)Polarizability: 18.48×10-24 cm3; (17)Surface Tension: 58.4 dyne/cm; (18)Density: 1.485 g/cm3; (19)Flash Point: 166.9 °C; (20)Enthalpy of Vaporization: 63.01 kJ/mol; (21)Boiling Point: 352.3 °C at 760 mmHg; (22)Vapour Pressure: 1.44E-05 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, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable gloves.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C(=CC(=C1)C(=O)O)Cl)O
(2)InChI: InChI=1S/C8H7ClO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)
(3)InChIKey: XBRYEHVBBMSSCG-UHFFFAOYSA-N