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CAS No.: | 33719-74-3 |
---|---|
Name: | 3,5-Dichloroanisole |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C7H6Cl2O |
Molecular Weight: | 177.03 |
Synonyms: | Anisole,3,5-dichloro- (8CI);1,3-Dichloro-5-methoxybenzene;3,5-Dichloroanisole; |
EINECS: | 251-655-6 |
Density: | 1.289g/cm3 |
Melting Point: |
39-41 °C (dec.)(lit.) |
Boiling Point: | 223.6 °C at 760 mmHg |
Flash Point: | 106.1 °C |
Appearance: | Whitetoyellowcrystalpowde |
Hazard Symbols: | Xn |
Risk Codes: | 20/22-36/37/38 |
Safety: | 22-24/25-37/39-26 |
PSA: | 9.23000 |
LogP: | 3.00200 |
Conditions | Yield |
---|---|
With potassium carbonate In acetone for 3h; | 100% |
With potassium carbonate In acetone for 3h; Ambient temperature; | 100% |
With sodium hydroxide |
Conditions | Yield |
---|---|
With 1,8-diazabicyclo[5.4.0]undec-7-ene at 90℃; Inert atmosphere; | 100% |
Conditions | Yield |
---|---|
In dimethyl sulfoxide at 80 - 90℃; Concentration; Reagent/catalyst; Solvent; Temperature; Time; | 98% |
In N,N,N,N,N,N-hexamethylphosphoric triamide at 120℃; for 1h; | 78% |
In methanol; dimethyl sulfoxide at 50.1℃; Rate constant; | |
With methanol at 180℃; |
methanol
1,3,5-trichlorobenzene
sodium methylate
A
3,5-dichlorophenol
B
3,5-dichloroanisole
Conditions | Yield |
---|---|
at 180℃; im Rohr; | |
at 175℃; Kinetics; im Rohr; |
Conditions | Yield |
---|---|
With sodium hydroxide In N,N-dimethyl acetamide at 25℃; Rate constant; |
3,5-dichlorophenolate
S-methyldibenzothiophenium tetrafluoroborate
3,5-dichloroanisole
Conditions | Yield |
---|---|
In methanol at 30℃; for 3h; |
3,5-Dichloroaniline
3,5-dichloroanisole
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: Diazotization.Verkochen mit H2SO4 2: NaOH-solution View Scheme |
2-(3-chloro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3,5-dichloroanisole
Conditions | Yield |
---|---|
With copper dichloride In methanol at 90℃; | 193 mg |
3,5-dichloroanisole
3,4,5-trichloroanisole
Conditions | Yield |
---|---|
With trichloroisocyanuric acid In N,N-dimethyl-formamide for 1h; | 87% |
With 1,3,5-trichloro-2,4,6-triazine In N,N-dimethyl-formamide for 1h; Ambient temperature; | 87% |
With chlorine |
3,5-dichloroanisole
2,4-dichlorobenzoyl chloride
(2,6-dichloro-4-methoxyphenyl)(2,4-dichlorophenyl)methanone
Conditions | Yield |
---|---|
With aluminium trichloride In nitrobenzene at -78 - 20℃; for 25h; Friedel-Crafts reaction; | 85% |
With aluminum (III) chloride In nitrobenzene at -78 - 20℃; for 25h; | 85% |
Stage #1: 3,5-dichloroanisole; 2,4-dichlorobenzoyl chloride With aluminum (III) chloride In nitromethane at -78 - 20℃; for 25h; Friedel Crafts Acylation; Stage #2: With sodium hydroxide In diethyl ether; nitromethane at 0℃; Product distribution / selectivity; Friedel Crafts Acylation; | 80% |
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The 3,5-Dichloroanisole, with CAS registry number 33719-74-3, belongs to the following product categories: (1)Aromatic Ethers; (2)Anisole; (3)Anisoles, Alkyloxy Compounds & Phenylacetates; (4)Chlorine Compounds. Its systematic name and its IUPAC name are the same, which is 1,3-dichloro-5-methoxybenzene.
Physical properties about this chemical are: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 454.99; (6)ACD/BCF (pH 7.4): 454.99; (7)ACD/KOC (pH 5.5): 2781; (8)ACD/KOC (pH 7.4): 2781; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 42.72 cm3; (15)Molar Volume: 137.3 cm3; (16)Polarizability: 16.93×10-24cm3; (17)Surface Tension: 35.6 dyne/cm; (18)Enthalpy of Vaporization: 44.14 kJ/mol; (19)Vapour Pressure: 0.142 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 3,5-Dichloroanisole 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. Besides this, it is harmful by inhalation and if swallowed. So avoid contact with skin and eyes and do not breathe dust.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(OC)cc(Cl)c1
(2)InChI: InChI=1/C7H6Cl2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
(3)InChIKey: SSNXYMVLSOMJLU-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C7H6Cl2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
(5)Std. InChIKey: SSNXYMVLSOMJLU-UHFFFAOYSA-N