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| CAS No.: | 18461-55-7 |
|---|---|
| Name: | Acetic acid 2-methyl-4,6-dinitrophenyl ester |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H8N2O6 |
| Molecular Weight: | 240.172 |
| Synonyms: | Acetic acid,4,6-dinitro-o-cresyl ester;o-CRESOL,4,6-DINITRO-,ACETATE;2-methyl-4,6-dinitrophenyl acetate;Phenol,2-methyl-4,6-dinitro,acetate;3.5-Dinitro-2-acetoxy-1-methyl-benzol;3.5-Dinitro-2-acetoxy-toluol; |
| Density: | 1.437g/cm3 |
| Boiling Point: | 382.9°Cat760mmHg |
| Flash Point: | 182°C |
| Safety: | Poison by ingestion and intraperitoneal routes. A skin and severe eye irritant. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 117.94000 |
| LogP: | 2.78310 |
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Chemistry
Molecular Formula: C9H8N2O6
Molecular Weight: 240.169620 g/mol
The Molecular Structure of Acetic acid, 4,6-dinitro-o-cresyl ester (CAS NO.18461-55-7):
IUPAC: (2-methyl-4,6-dinitrophenyl) acetate
Density: 1.437 g/cm3
Flash Point: 182 °C
Enthalpy of Vaporization: 63.14 kJ/mol
Boiling Point: 382.9 °C at 760 mmHg
Vapour Pressure: 4.57E-06 mmHg at 25°C
Nominal Mass: 240 Da
Average Mass: 240.1696 Da
Monoisotopic Mass: 240.038236 Da
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.88
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 5.5): 15.88ACD/BCF (pH 7.4): 15.88
ACD/KOC (pH 5.5): 251.91
ACD/KOC (pH 7.4): 251.91
Polar Surface Area: 117.94Å2
Index of Refraction: 1.579
Molar Refractivity: 55.5 cm3
Molar Volume: 167 cm3
Surface Tension: 56.2 dyne/cm
InChI: InChI=1/C9H8N2O6/c1-5-3-7(10(13)14)4-8(11(15)16)9(5)17-6(2)12/h3-4H,1-2H3
Smiles: c1(c(cc([N+](=O)[O-])cc1C)[N+](=O)[O-])OC(C)=O
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MOD | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,131. | ||
| 2. | eye-rbt 100 mg/24H SEV | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,131. | ||
| 3. | ipr-mus LDLo:63 mg/kg | CBCCT* “Summary Tables of Biological Tests” National Research Council Chemical-Biological Coordination Center. 6 (1954),146. | ||
| 4. | orl-rat LD50:46 mg/kg | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,131. |
Safety Profile
Poison by ingestion and intraperitoneal routes. A skin and severe eye irritant. When heated to decomposition it emits toxic fumes of NOx.
Standards and Recommendations
NIOSH REL: (Dinitro ortho-Cresyl) TWA 0.2 mg/m3
Specification
Acetic acid, 4,6-dinitro-o-cresyl ester (CAS NO.18461-55-7) is called as 3-06-00-01278 (Beilstein Handbook Reference) ; 4,6-Dinitro-o-cresol acetate ; 4,6-Dinitro-o-kresylester kyseliny octove ; 4,6-Dinitro-o-kresylester kyseliny octove [Czech] ; 4,6-Dinitro-o-tolylester kyseliny octove ; 4,6-Dinitro-o-tolylester kyseliny octove [Czech] ; BRN 1994636 ; DNOK-acetat ; DNOK-acetat [Czech] ; NSC 406132 ; Phenol, 2-methyl-4,6-dinitro-, acetate (ester) ; Phenol, 2-methyl-4,6-dinitro-, acetate (ester) (9CI) ; o-Cresol, 4,6-dinitro-, acetate ; o-Cresol, 4,6-dinitro-, acetate (ester) (8CI) .