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Carbonochloridic acid,4-chlorophenyl ester

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Name

Carbonochloridic acid,4-chlorophenyl ester

EINECS N/A
CAS No. 7693-45-0 Density 1.426 g/cm3
PSA 26.30000 LogP 3.07760
Solubility N/A Melting Point 30 °C
Formula C7H4Cl2O2 Boiling Point 222.6 °C at 760 mmHg
Molecular Weight 191.014 Flash Point 106 °C
Transport Information N/A Appearance N/A
Safety 26-28-36/37/39-45 Risk Codes 23/24/25-34
Molecular Structure Molecular Structure of 7693-45-0 (4-CHLOROPHENYL CHLOROFORMATE) Hazard Symbols ToxicT;CorrosiveC
Synonyms

Formicacid, chloro-, p-chlorophenyl ester (6CI,8CI);4-Chlorophenylcarbonochloridate;4-Chlorophenyl chloroformate;p-Chlorophenylchlorocarbonate;p-Chlorophenyl chloroformate;carbonochloridic acid, 4-chlorophenyl ester;formic acid,chloro,(4-chlorophenyl) ester;

Article Data 25

Carbonochloridic acid,4-chlorophenyl ester Synthetic route

106-48-9

4-chloro-phenol

603-35-0

triphenylphosphine

7693-45-0

4-Chlorophenyl chloroformate

Conditions
ConditionsYield
With CoCl2 In phosgene85%
937-64-4

4-chlorophenyl chlorothionoformate

A

7693-45-0

4-Chlorophenyl chloroformate

B

6141-72-6

perfluoro(2,4-dimethyl-3-oxa-2,4-diazapentane)

C

C9H4ClF6NO3

D

C9H4ClF6NO2S

Conditions
ConditionsYield
In trichlorofluoromethane for 48h; Ambient temperature;A 23%
B 12%
C 12%
D 65%
75-44-5

phosgene

1193-00-6

sodium 4-chlorophenolate

7693-45-0

4-Chlorophenyl chloroformate

Conditions
ConditionsYield
In toluene; benzene for 2h; Ambient temperature;60%
75-44-5

phosgene

60-80-0

antipyrine

106-48-9

4-chloro-phenol

7693-45-0

4-Chlorophenyl chloroformate

75-44-5

phosgene

106-48-9

4-chloro-phenol

7693-45-0

4-Chlorophenyl chloroformate

Conditions
ConditionsYield
With antipyrine
With pyridine In dichloromethane at 0℃;
32315-10-9

bis(trichloromethyl) carbonate

106-48-9

4-chloro-phenol

7693-45-0

4-Chlorophenyl chloroformate

Conditions
ConditionsYield
With triethylamine In tetrahydrofuran at 0 - 40℃; for 0.5h;
With triethylamine In tetrahydrofuran at 0 - 20℃; for 6.25h; Inert atmosphere;
With N,N-diethylaniline In toluene at 20℃; for 2h; Cooling with ice;
With triethylamine In dichloromethane at 0℃; for 0.5h;
106-48-9

4-chloro-phenol

7693-45-0

4-Chlorophenyl chloroformate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 77 percent / NaH / benzene; diethyl ether / 0.5 h
2: 60 percent / benzene; toluene / 2 h / Ambient temperature
View Scheme
106-48-9

4-chloro-phenol

503-38-8

trichloromethyl chloroformate

7693-45-0

4-Chlorophenyl chloroformate

Conditions
ConditionsYield
With dmap In toluene at 20℃; for 24h;

(2-fluoro-4-methoxyphenyl)hydrazine

7693-45-0

4-Chlorophenyl chloroformate

1169939-59-6

4-chlorophenyl 2-(2-fluoro-4-methoxyphenyl)hydrazinecarboxylate

Conditions
ConditionsYield
With pyridine In 1-methyl-pyrrolidin-2-one at 0 - 20℃; for 1.5h;100%
7693-45-0

4-Chlorophenyl chloroformate

30516-87-1

3'-azido-2',3'-deoxythymidine

1355331-53-1

C17H16ClN5O6

Conditions
ConditionsYield
With pyridine100%

Carbonochloridic acid,4-chlorophenyl ester Specification

The Carbonochloridic acid,4-chlorophenyl ester, with the CAS registry number 7693-45-0, has the systematic name of 4-chlorophenyl carbonochloridate. It is a kind of moisture sensitive chemical, and belongs to the following product categories: Acid Halides; Carbonyl Compounds; Organic Building Blocks. And the molecular formula of the chemical is C7H4Cl2O2.

The characteristics of Carbonochloridic acid,4-chlorophenyl ester are as followings: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.49; (5)ACD/BCF (pH 5.5): 265.53; (6)ACD/BCF (pH 7.4): 265.53; (7)ACD/KOC (pH 5.5): 1891.44; (8)ACD/KOC (pH 7.4): 1891.44; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 42.7 cm3; (15)Molar Volume: 133.8 cm3; (16)Polarizability: 16.92×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.426 g/cm3; (19)Flash Point: 106 °C; (20)Enthalpy of Vaporization: 45.91 kJ/mol; (21)Boiling Point: 222.6 °C at 760 mmHg; (22)Vapour Pressure: 0.101 mmHg at 25°C.

Preparation of Carbonochloridic acid,4-chlorophenyl ester: This chemical can be prepared by carbonyl dichloride and 4-chloro-phenol; sodium salt. The reaction will need reagent benzene and toluene. The reaction time is 2 hours with ambient temperature, and the yield is about 60%. 

Uses of Carbonochloridic acid,4-chlorophenyl ester: It can react with phenylurea to produce 4-phenyl-allophanic acid-(4-chloro-phenyl ester). This reaction will need reagent pyridine, and the menstruum benzene. The reaction time is 1 hour with ambient temperature, and the yield is about 55%.   

You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed, and it may cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer); In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(OC(Cl)=O)cc1
(2)InChI: InChI=1/C7H4Cl2O2/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H
(3)InChIKey: RYWGPCLTVXMMHO-UHFFFAOYAQ

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