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7051-16-3

Basic Information
CAS No.: 7051-16-3
Name: Benzene,1-chloro-3,5-dimethoxy-
Article Data: 13
Cas Database
Molecular Structure:
Molecular Structure of 7051-16-3 (Benzene,1-chloro-3,5-dimethoxy-)
Formula: C8H9ClO2
Molecular Weight: 172.611
Synonyms: 1,3-Dimethoxy-5-chlorobenzene;1-Chloro-3,5-dimethoxybenzene;3,5-Dimethoxychlorobenzene;5-Chloro-1,3-dimethoxybenzene;5-Chlororesorcinol dimethyl ether;NSC 220095;
EINECS: 230-330-2
Density: 1.155 g/cm3
Melting Point: 34-36 °C(lit.)
Boiling Point: 238.2 °C at 760 mmHg
Flash Point: 92.7 °C
Solubility: N/A
Appearance: White to yellow or pink crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
Transport Information: N/A
PSA: 18.46000
LogP: 2.35720
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Specification

The Benzene,1-chloro-3,5-dimethoxy-, with CAS registry number 7051-16-3, belongs to the following product categories: (1)Aromatic Hydrocarbons (substituted) & Derivatives; (2)Anisoles, Alkyloxy Compounds & Phenylacetates; (3)Chlorine Compounds; (4)Building Blocks for Dendrimers; (5)Functional Materials; (6)Pharmaceutical Intermediate; (7)Ethers; (8)Organic Building Blocks; (9)Oxygen Compounds. It has the systematic name of 2-chloro-1,4-dimethoxybenzene. This chemical is a kind of white to yellow or pink crystalline powder.

Physical properties of Benzene,1-chloro-3,5-dimethoxy-: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 90.31; (6)ACD/BCF (pH 7.4): 90.31; (7)ACD/KOC (pH 5.5): 874.06; (8)ACD/KOC (pH 7.4): 874.06; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 44.5 cm3; (15)Molar Volume: 149.3 cm3; (16)Polarizability: 17.64×10-24cm3; (17)Surface Tension: 32.4 dyne/cm; (18)Enthalpy of Vaporization: 45.58 kJ/mol; (19)Vapour Pressure: 0.0661 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-chloro-4,6-dimethoxy-aniline. This reaction will need reagents conc. hydrochloric acid, sodium nitrite and solvents dioxane, H2O. The reaction time is 20 hour(s) with reaction temperature of 0 ℃. The yield is about 92%.

Uses of Benzene,1-chloro-3,5-dimethoxy-: it can be used to produce 1-chloro-3,5-dimethoxy-2,4,6-trinitro-benzene. This reaction will  need reagent H2SO4, 100% HNO3. The reaction time is 1 hour(s). The yield is about 53%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-chloro-3,5-dimethoxy- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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(OC)ccc1OC
(2)InChI: InChI=1/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
(3)InChIKey: QMXZSRVFIWACJH-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3
(5)Std. InChIKey: QMXZSRVFIWACJH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01335,