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| CAS No.: | 94-81-5 |
|---|---|
| Name: | MCPB |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C11H13 Cl O3 |
| Molecular Weight: | 228.675 |
| Synonyms: | Butyricacid, 4-[(4-chloro-o-tolyl)oxy]- (8CI); (4-Chloro-o-tolyloxy)butyric acid;2,4-MCPB; 2-Methyl-4-chlorophenoxy-g-butyrate; 2-Methyl-4-chlorophenoxy-g-butyric acid; 2-Methyl-4-chlorophenoxybutyric acid;2M4KhM; 4-(2-Methyl-4-chlorophenoxy)butyric acid;4-(4-Chloro-2-methylphenoxy)butanoic acid; 4-(4-Chloro-2-methylphenoxy)butyricacid; 4-Chloro-2-methylphenoxybutyric acid; 4MCPB; Bexone; CMPB; MCPB; NSC102796; Thitrol; Trifolex; U46 MCPB; g-MCPB |
| Density: | 1.23g/cm3 |
| Melting Point: | 101-102℃ (ligroine ) |
| Boiling Point: | 393.1°Cat760mmHg |
| Flash Point: | 191.5°C |
| Solubility: | 44mg/L(room temperature) |
| Appearance: | clear colorless to slightly brown liquid |
| Hazard Symbols: | Toxic by ingestion. |
| Risk Codes: | 50/53 |
| Safety: | Moderately toxic by ingestion. Mutation data reported. An herbicide. When heated to decomposition it emits toxic fumes of Cl−. |
| PSA: | 46.53000 |
| LogP: | 2.89200 |
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Chemistry
Molecule structure of 4-((4-Chloro-o-tolyl)oxy)butyric acid (CAS NO.94-81-5) :
IUPAC Name: 4-(4-chloro-2-methylphenoxy)butanoic acid
Molecular Weight: 228.67212 g/mol
Molecular Formula: C11H13ClO3
Density: 1.23 g/cm3
Melting Point: 100 deg C
Boiling Point: 393.1 °C at 760 mmHg
Flash Point: 191.5 °C
Molar Volume: 185.8 cm3
Polarizability: 23.03*10-24 cm3
Surface Tension: 44 dyne/cm
Enthalpy of Vaporization: 67.81 kJ/mol
pKa Dissociation Constant: 6.2
Water Solubility: 48 mg/L
Vapor Pressure: 4.33E-07 mm Hg
Henry's Law Constant: 2.71E-09 atm-m3/mole
Atmospheric OH Rate Constant: 2.02E-11 cm3/molecule-sec
XLogP3: 3.6
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Exact Mass: 228.055322
MonoIsotopic Mass: 228.055322
Topological Polar Surface Area: 46.5
Heavy Atom Count: 15
Complexity: 208
Canonical SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O
InChI: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey: LLWADFLAOKUBDR-UHFFFAOYSA-N
EINECS: 202-365-3
Product Categories: Miscellaneous
Storage temp.: 0-6 °C
Toxicity Data With Reference
| 1. | sln-dmg-orl 4400 µmol/L | EXPEAM Experientia. 30 (1974),621. | ||
| 2. | mrc-smc 13,500 µmol/L | IARCCD IARC Scientific Publications. 10 (1974),161. | ||
| 3. | orl-rat LD50:680 mg/kg | WRPCA2 World Review of Pest Control. 4 (1965),36. | ||
| 4. | orl-mus LD50:800 mg/kg | FMCHA2 Farm Chemicals Handbook .(Meister Publishing,Willoughy, OH.: ),1983,C43. |
Consensus Reports
EPA Genetic Toxicology Program.
Safety Profile
Moderately toxic by ingestion. Mutation data reported. An herbicide. When heated to decomposition it emits toxic fumes of Cl−.
Hazard Codes: 
N
Risk Statements: 50/53
R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
Safety Statements: 60-61
S60: This material and its container must be disposed of as hazardous waste
S61: Avoid release to the environment. Refer to special instructions / safety data sheets
RIDADR: UN3077 9/PG 3
RTECS: ES8575000
Specification
4-((4-Chloro-o-tolyl)oxy)butyric acid (CAS NO.94-81-5) is also called (4-Chloro-o-tolyloxy)butyric acid ; 2,4-MCPB ; 2-Methyl-4-chlorophenoxybutyric acid ; 2M 4KhM ; 4-(2-Methyl-4-chlorophenoxy)butyric acid ; 4-(2-Methyl-4-chlorphenoxy)-buttersaeure ; 4-(4-Chlor-2-methylphenoxy)-buttersaeure ; 4-(4-Chloro-2-methylphenoxy)butanoic acid ; 4-(4-Chloro-2-methylphenoxy)butyric acid ; BRN 2215202 ; Bexone ; CCRIS 1463 . 4-((4-Chloro-o-tolyl)oxy)butyric acid (CAS NO.94-81-5) is moderate toxic. It will produce toxic chloride gas by heat. So the storage environment should be ventilate, low-temperature and dry. Keep 4-((4-Chloro-o-tolyl)oxy)butyric acid (CAS NO.94-81-5) separate from raw materials of food.