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CAS No.: | 946-31-6 |
---|---|
Name: | 2-CHLORO-4,6-DINITROPHENOL |
Article Data: | 39 |
Molecular Structure: | |
Formula: | C6H3ClN2O5 |
Molecular Weight: | 218.553 |
Synonyms: | 2,4-Dinitro-6-chlorophenol;3-Methyl-6-aminophenol;6-Chloro-2,4-dinitrophenol;NSC 3;NSC 38993;NSC6072; |
EINECS: | 213-419-0 |
Density: | 1.769 g/cm3 |
Melting Point: | 110-114 °C(lit.) |
Boiling Point: | 293.5 °C at 760 mmHg |
Flash Point: | 131.3 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 111.87000 |
LogP: | 2.90840 |
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The CAS registry number of Phenol,2-chloro-4,6-dinitro- is 946-31-6. Its EINECS registry number is 213-419-0. The IUPAC name is 2-chloro-4,6-dinitrophenol. In addition, the molecular formula is C6H3ClN2O5. What's more, it belongs to the classes of Aromatic Phenols; Organic Building Blocks; Oxygen Compounds; Phenols. Besides, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.33; (4)ACD/LogD (pH 7.4): -0.66; (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: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 100.87 Å2; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 46.12 cm3; (15)Molar Volume: 123.4 cm3; (16)Polarizability: 18.28×10-24cm3; (17)Surface Tension: 79.8 dyne/cm; (18)Density: 1.769 g/cm3; (19)Flash Point: 131.3 °C; (20)Enthalpy of Vaporization: 55.45 kJ/mol; (21)Boiling Point: 293.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000977 mmHg at 25°C.
Preparation of Phenol,2-chloro-4,6-dinitro-: This chemical can be prepared by 2-chloro-1,3,5-trinitro-benzene. The reaction will need reagent 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one and solvent dimethylformamide. The reaction time is 16 hours with temperature of 90°C, and the yield is about 33%.
Uses of Phenol,2-chloro-4,6-dinitro-: It can react with toluene-4-sulfonyl chloride to produce toluene-4-sulfonic acid-(2-chloro-4,6-dinitro-phenyl ester). This reaction will need reagent triethylamine, and solvent CH2Cl2. And the yield is about 80%.
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: Clc1cc(cc([N+]([O-])=O)c1O)[N+]([O-])=O
(2)InChI: InChI=1/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
(3)InChIKey: PCBCIXWBAPIVDV-UHFFFAOYAX
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 125mg/kg (125mg/kg) | National Technical Information Service. Vol. AD277-689, | |
rat | LDLo | oral | 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 34, 1953. |