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| CAS No.: | 129-79-3 | |
|---|---|---|
| Name: | 2,4,7-TRINITRO-9-FLUORENONE | |
| Molecular Structure: | ||
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| Formula: | C13H5 N3 O7 | |
| Molecular Weight: | 315.199 | |
| Synonyms: | Fluoren-9-one,2,4,7-trinitro- (6CI,7CI,8CI); 2,4,7-Trinitro-9H-fluoren-9-one;2,4,7-Trinitrofluoren-9-one; 2,4,7-Trinitrofluorenone; 2,4,7-Trinitrofluorone;9-Oxo-2,4,7-trinitrofluorene; NSC 12367; TNF; TNF (ketone) | |
| EINECS: | 204-965-0 | |
| Density: | 1.747 g/cm3 | |
| Melting Point: | 176-178°C | |
| Boiling Point: | 561.7 °C at 760 mmHg | |
| Flash Point: | 292.3 °C | |
| Hazard Symbols: | Suspected carcinogen. Mildly toxic by ingestion. A skin and eye irritant. | |
| Risk Codes: | 23/24/25-33 | |
| Safety: | Suspected carcinogen with experimental tumorigenic data. Mildly toxic by ingestion. Human mutation data reported. A skin and eye irritant. When heated to decomposition it emits highly toxic fumes of NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS and KETONES. | |
Analytical Methods: | For occupational chemical analysis use NIOSH: see 2,4,7-TRINITROFLUOREN-9-ONE. |
|
| Transport Information: | 387 | |
| PSA: | 154.53000 | |
| LogP: | 4.19220 | |
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| Conditions | Yield |
|---|---|
| With sulfuric acid; nitric acid In water for 2h; Reflux; regioselective reaction; | 94% |
| With sulfuric acid; nitric acid at 70℃; | 93% |
| With sulfuric acid; nitric acid In water for 2h; Reflux; | 82% |
- 34263-36-0
2,4,7-trinitrofluorene
- 129-79-3
2,4,7-trinitrofluorene-9-one
| Conditions | Yield |
|---|---|
| With sodium dichromate; acetic acid In water at 95℃; for 2h; | 79% |
- 47430-58-0
2,4,7-tri-nitro-9,10-phenanthrenequinone
- 129-79-3
2,4,7-trinitrofluorene-9-one
| Conditions | Yield |
|---|---|
| With copper(l) chloride In N,N-dimethyl-formamide at 100℃; for 5h; Reagent/catalyst; | 76% |
- 1172-02-7
9-dicyanomethylene-2,4,7-trinitrofluorene
- 74959-64-1
2-(4-methoxybenzylidene)-N-phenylhydrazinecarbothioamide
A
- 1093399-53-1
4-amino-1-(4-methoxybenzoyl)-2,7-dinitro-4'-phenylspiro(fluoren-9,3'-[1,2,4]triazolidine)-5'-thione
B
- 129-79-3
2,4,7-trinitrofluorene-9-one
C
- 84409-01-8
4-amino-2,7-dinitro-9-fluorenone
D
- 74959-57-2
phenyl-(5-(4-methoxyphenyl)-3H-[1,3,4]thiadiazol-2-ylidene)amine
| Conditions | Yield |
|---|---|
| With pyridine at 100℃; for 5h; Further byproducts.; | A 56% B n/a C n/a D 7% |
- 1172-02-7
9-dicyanomethylene-2,4,7-trinitrofluorene
- 13431-41-9
4-benzylthiosemicarbazide
C
- 129-79-3
2,4,7-trinitrofluorene-9-one
D
- 84409-01-8
4-amino-2,7-dinitro-9-fluorenone
| Conditions | Yield |
|---|---|
| In pyridine for 3h; Heating; Further byproducts given; | A 23% B 23% C n/a D n/a |
- 72391-95-8
4-nitro-9-fluorenone
- 129-79-3
2,4,7-trinitrofluorene-9-one
| Conditions | Yield |
|---|---|
| With nitric acid at 100℃; |
- 129-79-3
2,4,7-trinitrofluorene-9-one
| Conditions | Yield |
|---|---|
| With nitric acid |
- 129-79-3
2,4,7-trinitrofluorene-9-one
| Conditions | Yield |
|---|---|
| With nitric acid |
- Total:8 Page 1 of 1 1
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Chemistry
Molecular Structure of Trinitrofluorenone (CAS NO.129-79-3):
EINECS: 204-965-0
IUPAC Name: 2,4,7-Trinitrofluoren-9-one
Molecular Formula: C13H5N3O7
Molecular Weight: 315.194700 g/mol
XLogP3: 2.4
H-Bond Donor: 0
H-Bond Acceptor: 7
Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=CC(=CC(=C23)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H
InChIKey: VHQGURIJMFPBKS-UHFFFAOYSA-N
Index of Refraction: 1.751
Molar Refractivity: 73.56 cm3
Molar Volume: 180.3 cm3
Surface Tension: 93.4 dyne/cm
Density: 1.747 g/cm3
Flash Point: 292.3 °C
Enthalpy of Vaporization: 84.47 kJ/mol
Boiling Point: 561.7 °C at 760 mmHg
Vapour Pressure: 1.2E-12 mmHg at 25 °C
Melting Point: 176-178°C
Water Solubility: 2.712 mg/L at 25 °C
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MLD | EPASR* United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. (U.S. Environmental Protection Agency, 401M St., S.W., Washington, DC 20460) History Unknown 8EHQ-0480-0339 . | ||
| 2. | eye-rbt 100 mg MLD | EPASR* United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. (U.S. Environmental Protection Agency, 401M St., S.W., Washington, DC 20460) History Unknown 8EHQ-0480-0339 . | ||
| 3. | mma-sat 10 µL/plate | EPASR* United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. (U.S. Environmental Protection Agency, 401M St., S.W., Washington, DC 20460) History Unknown 8EHQ-0280-0333 . | ||
| 4. | sce-hmn:lym 3 mg/L | MUREAV Mutation Research. 138 (1984),181. | ||
| 5. | orl-rat LD50:9910 mg/kg | PESTC* Pesticide and Toxic Chemical News. 8 (1980),4. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Information of Trinitrofluorenone (CAS NO.129-79-3):
Risk Statements: 23/24/25-33
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed
R33:Danger of cumulative effects
Safety Statements: 9-16-36/37/39
S9:Keep container in a well-ventilated place
S16:Keep away from sources of ignition
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection
RIDADR: 387
HazardClass: 1.1D
PackingGroup: II
Suspected carcinogen with experimental tumorigenic data. Mildly toxic by ingestion. Human mutation data reported. A skin and eye irritant. When heated to decomposition it emits highly toxic fumes of NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS and KETONES.
Standards and Recommendations
DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans
Analytical Methods
For occupational chemical analysis use NIOSH: see 2,4,7-TRINITROFLUOREN-9-ONE.
Specification
Trinitrofluorenone is pale yellow needles or yellow powder with CAS Registry Number of 129-79-3. It is also called for 2,4,7-Trinitro-9H-fluoren-9-one ; 2,4,7-Trinitrofluorenone ; 2,4,7-Trinitrofluoren-9-one ; 2,4,7-Trinitrofluorenone ; 2,4,7-Trinitrofluorone ; 9H-Fluoren-9-one, 2,4,7-trinitro- ; AI3-17164 ; CCRIS 1298 ; Fluoren-9-one, 2,4,7-trinitro- ; HSDB 5408 ; NSC 12367 ; TNF ; TNF (ketone) ; 9H-Fluoren-9-one, 2,4,7-trinitro- . Trinitrofluorenone is often used as a chemical reagent.