Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
4-Acetoxybenzoyl chloride |
EINECS | N/A |
CAS No. | 27914-73-4 | Density | 1.294 g/cm3 |
PSA | 43.37000 | LogP | 1.99090 |
Solubility | N/A | Melting Point |
28-31°C |
Formula | C9H7ClO3 | Boiling Point | 286.642 °C at 760 mmHg |
Molecular Weight | 198.606 | Flash Point | 124.351 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39-45 | Risk Codes | 34 |
Molecular Structure | Hazard Symbols | C | |
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; |
Article Data | 120 |
4-acetyloxy-benzoic acid
4-acetoxybenzoyl chloride
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% |
Conditions | Yield |
---|---|
In dichloromethane 1.) 0 deg C, 30 min, 2.) RT, 1 h; |
4-hydroxy-benzoic acid
4-acetoxybenzoyl chloride
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 |
4-acetyloxy-benzoic acid
N-cyclohexyl-cyclohexanamine
4-acetoxybenzoyl chloride
Conditions | Yield |
---|---|
With thionyl chloride In dichloromethane |
methyl 4-acetoxybenzoate
4-acetoxybenzoyl chloride
Conditions | Yield |
---|---|
With thionyl chloride In chloroform; N,N-dimethyl-formamide Reflux; |
tert-butyl 4-hydroxybenzoate
4-acetoxybenzoyl chloride
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 |
tert-butyl 4-acetoxybenzoate
4-acetoxybenzoyl chloride
Conditions | Yield |
---|---|
With thionyl chloride; water at 23℃; for 16h; Sealed tube; |
4-acetoxybenzoyl chloride
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 20℃; for 15h; | 100% |
4-acetoxybenzoyl chloride
R-(-)-4-ethylhexan-2-ol
(R)-4-acetoxy-1-(3-ethyl-1-methylpentyloxycarbonyl)benzene
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%) |
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