Name: 4-Acetoxy-benzoylchloride
SKU: 27914-73-4

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Organic Chemicals (4)
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Basic Information

Molecular Structure:
CAS No.:	27914-73-4
Name:	4-Acetoxy-benzoylchloride
Article Data:	120

Formula:	C₉H₇ClO₃
Molecular Weight:	198.606
Synonyms:	Benzoyl chloride, p-hydroxy-, acetate (6CI,7CI,8CI);;4-(Acetyloxy)benzoyl chloride;p-(Acetyloxy)benzoyl chloride;Acetic acid 4-chlorocarbonylphenyl ester;p-Acetoxybenzoyl chloride;4-Hydroxybenzoyl chloride acetate;4-Acetoxybenzoic acid chloride;4-(Chlorocarbonyl)phenyl acetate;
Density:	1.294 g/cm³
Melting Point:	28-31°C
Boiling Point:	286.642 °C at 760 mmHg
Flash Point:	124.351 °C
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45
PSA:	43.37000
LogP:	1.99090

Synthetic route

: 2345-34-8
4-acetyloxy-benzoic acid

: 27914-73-4
4-acetoxybenzoyl chloride

Conditions

Conditions	Yield
With oxalyl dichloride at 20℃; for 4h;	100%
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 4h;	100%
With thionyl chloride at 79℃; for 4h; Heating / reflux;	99%

: 748122-53-4
C11H25NO2Si

: 16446-73-4
3-(chlorocarbonyl)phenyl acetate

: 27914-73-4
4-acetoxybenzoyl chloride

Conditions

Conditions	Yield
In dichloromethane 1.) 0 deg C, 30 min, 2.) RT, 1 h;

: 99-96-7
4-hydroxy-benzoic acid

: 27914-73-4
4-acetoxybenzoyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 63 percent / aq. NaOH / 1 h / cooling 2: thionyl chloride; N,N-dimethylformamide / 5 h / 70 °C View Scheme
With thionyl chloride; sulfuric acid In acetic anhydride
Multi-step reaction with 2 steps 1: 6 h / Reflux 2: thionyl chloride / 2 h / Reflux View Scheme

: 79-37-8
oxalyl dichloride

: 2345-34-8
4-acetyloxy-benzoic acid

: 27914-73-4
4-acetoxybenzoyl chloride

: 2345-34-8
4-acetyloxy-benzoic acid

: 101-83-7
N-cyclohexyl-cyclohexanamine

: 27914-73-4
4-acetoxybenzoyl chloride

Conditions

Conditions	Yield
With thionyl chloride In dichloromethane

: 24262-66-6
methyl 4-acetoxybenzoate

: 27914-73-4
4-acetoxybenzoyl chloride

Conditions

Conditions	Yield
With thionyl chloride In chloroform; N,N-dimethyl-formamide Reflux;

: 25804-49-3
tert-butyl 4-hydroxybenzoate

: 27914-73-4
4-acetoxybenzoyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: pyridine / tetrahydrofuran / 16.25 h / 0 - 20 °C / Inert atmosphere 2: thionyl chloride; water / 16 h / 23 °C / Sealed tube View Scheme

: 59854-09-0
tert-butyl 4-acetoxybenzoate

: 27914-73-4
4-acetoxybenzoyl chloride

Conditions

Conditions	Yield
With thionyl chloride; water at 23℃; for 16h; Sealed tube;

: 27914-73-4
4-acetoxybenzoyl chloride

: 1'-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-N,N-dimethyl-1,4'-bipiperidine-4'-carboxamide trihydrochloride

: 4-({[(2S)-2-(3,4-dichlorophenyl)-4-{4'-[(-N,N-dimethylamino)-carbonyl]1,4'-bipiperidin-1'-yl}butyl](methyl)amino}carbonyl)phenyl acetate

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; for 15h;	100%

: 27914-73-4
4-acetoxybenzoyl chloride

: 220150-55-0
R-(-)-4-ethylhexan-2-ol

: 443682-67-5
(R)-4-acetoxy-1-(3-ethyl-1-methylpentyloxycarbonyl)benzene

Conditions

Conditions	Yield
With pyridine In dichloromethane; water	100%
With pyridine In toluene at 20℃; for 15h;	97%
With pyridine In water; toluene	92%
With pyridine In water; toluene	63 g (0.215 mol. yield 97%)

Raw Materials

79-37-8

99-96-7

101-83-7

Downstream Products

121-97-1

156-38-7

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Specification

The 4-Acetoxybenzoyl chloride, with the CAS registry number 27914-73-4, is also known as Acetic acid 4-chlorocarbonylphenyl ester. This chemical's molecular formula is C₉H₇ClO₃ and molecular weight is 198.60. What's more, its systematic name is 4-(Chlorocarbonyl)phenyl acetate.

Physical properties of 4-Acetoxybenzoyl chloride are: (1)ACD/LogP: 1.506; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 8.22; (6)ACD/BCF (pH 7.4): 8.22; (7)ACD/KOC (pH 5.5): 157.21; (8)ACD/KOC (pH 7.4): 157.21; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 47.838 cm³; (15)Molar Volume: 153.471 cm³; (16)Polarizability: 18.965×10^-24cm³; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.294 g/cm³; (19)Flash Point: 124.351 °C; (20)Enthalpy of Vaporization: 52.576 kJ/mol; (21)Boiling Point: 286.642 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)C(Cl)=O)C
(2)Std. InChI: InChI=1S/C9H7ClO3/c1-6(11)13-8-4-2-7(3-5-8)9(10)12/h2-5H,1H3
(3)Std. InChIKey: CGEOYYBCLBIBLG-UHFFFAOYSA-N