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CAS No.: | 882-09-7 |
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Name: | 2-(4-Chlorophenoxy)-2-methylpropionic acid |
Article Data: | 38 |
Molecular Structure: | |
Formula: | C10H11ClO3 |
Molecular Weight: | 214.649 |
Synonyms: | (p-Chlorophenoxy)isobutyricacid;2-(4-Chlorophenoxy)-2-methylpropanoic acid;Clofibric acid;2-(p-Chlorophenoxy)-2-methylpropanoic acid;2-(p-Chlorophenoxy)-2-methylpropionic acid;2-(p-Chlorophenoxy)isobutyric acid;2-[(4-Chlorophenyl)oxy]-2-methylpropionic acid;4-Chlorophenoxyisobutyric acid;Arteriohom;CPIBA;Chlorfibrinic acid;Chlorofibrinic acid;Chlorophibrinic acid;Clofibrate free acid;Propionicacid, 2-(p-chlorophenoxy)-2-methyl- (6CI,7CI,8CI); |
EINECS: | 212-925-9 |
Density: | 1.265 g/cm3 |
Melting Point: | 120-122 °C(lit.) |
Boiling Point: | 324.1 °C at 760 mmHg |
Flash Point: | 149.8 °C |
Appearance: | pale yellow solid |
Hazard Symbols: | Xn, Xi |
Risk Codes: | 22-20/21/22 |
Safety: | 36-24/25 |
PSA: | 46.53000 |
LogP: | 2.58200 |
Conditions | Yield |
---|---|
With hydrogenchloride; [RuCl2(CO)2(Ph2P-3-C6H4COOH)2] In methanol; water at 75℃; for 0.333333h; | A 99.1% B n/a C n/a |
Conditions | Yield |
---|---|
With methanol; sodium hydroxide In dichloromethane; water | 94% |
With sodium hydroxide In tetrahydrofuran; methanol; water | 93% |
Stage #1: Clofibrate With lithium hydroxide monohydrate; water In tetrahydrofuran at 20℃; for 16h; Stage #2: With hydrogenchloride In tetrahydrofuran pH=~ 2; | 82% |
Conditions | Yield |
---|---|
With sodium hydroxide In acetone for 16h; Ambient temperature; | 90% |
Conditions | Yield |
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Stage #1: 4-chloro-phenol With sodium hydroxide In butanone at 50℃; for 1h; Stage #2: 2-bromo-2-methylpropionic acid In butanone at 50℃; for 1.5h; | 87% |
With sodium hydroxide In ethanol for 24h; Heating; | |
Multistep reaction.; | |
Stage #1: 4-chloro-phenol With sodium hydroxide In butanone at 50℃; for 2h; Stage #2: 2-bromo-2-methylpropionic acid In butanone at 50℃; for 12h; |
Conditions | Yield |
---|---|
With sodium sulfite In hexane at 65℃; for 2.16667h; Concentration; Temperature; Reflux; | 85% |
Conditions | Yield |
---|---|
With buffer at 37℃; pH=7.4; | A 1% B 75% |
Conditions | Yield |
---|---|
With sodium hydroxide for 0.416667h; grindstone chemistry; | 69% |
With sodium hydroxide for 24h; Ambient temperature; | 59% |
Stage #1: 4-chloro-phenol; acetone With sodium hydroxide at 20℃; for 0.5h; Reflux; Stage #2: chloroform In acetone for 3.5h; Reflux; Stage #3: With hydrogenchloride; water | |
Stage #1: 4-chloro-phenol; acetone at 20℃; for 0.0833333h; Stage #2: With sodium hydroxide at 0℃; Stage #3: chloroform for 5h; Reflux; | |
Stage #1: chloroform; 4-chloro-phenol; acetone With sodium hydroxide at 42 - 59℃; for 1.5h; Stage #2: With hydrogenchloride pH=2; |
Conditions | Yield |
---|---|
With ethanol anschliessend Erwaermen mit wss. Natronlauge; |
tetrachloromethane
chloroform
4-chloro-phenol
acetone
Clofibric acid
Conditions | Yield |
---|---|
With sodium hydroxide; chloroform |
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Molecule structure of Clofibric acid (CAS NO.882-09-7):
IUPAC Name: 2-(4-Chlorophenoxy)-2-methylpropanoic acid
Molecular Weight: 214.64554 g/mol
Molecular Formula: C10H11ClO3
Density: 1.265 g/cm3
Melting Point: 120-122 °C(lit.)
Boiling Point: 324.1 °C at 760 mmHg
Flash Point: 149.8 °C
Index of Refraction: 1.54
Molar Refractivity: 53.25 cm3
Molar Volume: 169.5 cm3
Polarizability: 21.11×10-24 cm3
Surface Tension: 43.7 dyne/cm
Enthalpy of Vaporization: 59.76 kJ/mol
Vapour Pressure: 0.000103 mmHg at 25 °C
Water Solubility: 583 mg/L
XLogP3: 2.6
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Exact Mass: 214.039672
MonoIsotopic Mass: 214.039672
Topological Polar Surface Area: 46.5
Heavy Atom Count: 14
Complexity: 207
Canonical SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl
InChI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
EINECS: 212-925-9
Product Categories: Acids and Derivatives; Organic acids; Aromatics Compounds; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals; Intracellular receptor
Clofibric acid (CAS NO.882-09-7) is used as intermediates for pharmaceutical Clofibrate. It also functions as a plant growth regulator against the plant hormone auxin.
1. | dns-rat-orl 2100 mg/kg/1W-C | CRNGDP Carcinogenesis. 12 (1991),1557. | ||
2. | unk-hmn TDLo:260 mg/kg (91D):LIV | ATHSBL Atherosclerosis (Shannon, Ireland). 36 (1980),159. | ||
3. | orl-rat LD50:897 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 30 (1980),2023. | ||
4. | scu-rat LD50:120 mg/kg | PHARAT Pharmazie. 22 (1967),167. | ||
5. | orl-mus LD50:1170 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 27 (1977),1173. | ||
6. | ipr-mus LD50:290 mg/kg | PHARAT Pharmazie. 22 (1967),167. | ||
7. | scu-mus LD50:683 mg/kg | RPTOAN Russian Pharmacology and Toxicology. Translation of FATOAO. 33 (1970),150. |
Hazard Codes: Xn, Xi
Risk Statements: 22-20/21/22
R22:Harmful if swallowed.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 36-24/25
S36:Wear suitable protective clothing.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: UE9455000
Hazard Note: Irritant
HazardClass: IRRITANT
Poison by intraperitoneal and subcutaneous routes. Moderately toxic by ingestion. Liver damage in humans by an unspecified route. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl−.
Clofibric acid (CAS NO.882-09-7) is also named as 2-(4-Chlorophenoxy)-2-methylpropanoic acid ; 2-(4-Chlorophenoxy)-2-methylpropionic acid ; 2-(p-Chlorophenoxy)-2-methylpropionic acid ; 2-(p-Chlorophenoxy)isobutyric acid ; 4-(Chlorophenoxy)isobutyric acid (VAN) ; 4-06-00-00851 (Beilstein Handbook Reference) ; Acetic acid, (p-chlorophenoxy)dimethyl- ; Acide (p-chlorophenoxy)-2 methyl-2 propionique ; Acide (p-chlorophenoxy)-2 methyl-2 propionique [French] ; Acide clofibrique ; Acide clofibrique [INN-French] ; Acido clofibrico ; Acido clofibrico [INN-Spanish] ; Acidum chlorphibricum ; Acidum clofibricum ; Acidum clofibricum [INN-Latin] ; BRN 1874067 ; CCRIS 9254 ; Chlorfibrinic acid ; Chlorofibrinic acid ; Chlorophibrinic acid ; Clofibrate free acid ; Clofibrin ; Clofibrinsaeure ; Clofibrinsaeure [German] ;
NSC 1149 ; Regadrin ; Regulipid ; UNII-53PF01Q249 ; alpha-(4-(Chlorphenoxy)-2-methylpropionsaeure ; alpha-(4-Chlorophenoxy)-alpha-methylpropionic acid ; alpha-(4-Chlorophenoxy)isobutyric acid ; alpha-(p-Chlorophenoxy)isobutyric acid ; p-(2,4-Chlorophenoxy)isobutyric acid . Clofibric acid (CAS NO.882-09-7) is pale yellow solid.