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946-31-6

Basic Information
CAS No.: 946-31-6
Name: 2-CHLORO-4,6-DINITROPHENOL
Article Data: 39
Molecular Structure:
Molecular Structure of 946-31-6 (2-CHLORO-4,6-DINITROPHENOL)
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: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 111.87000
LogP: 2.90840
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Specification

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%.

Phenol,2-chloro-4,6-dinitro- can be prepared by 2-chloro-1,3,5-trinitro-benzene

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%.

Phenol,2-chloro-4,6-dinitro- can react with toluene-4-sulfonyl chloride to produce toluene-4-sulfonic acid-(2-chloro-4,6-dinitro-phenyl ester).

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.