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Basic Information
| CAS No.: | 257-07-8 |
|---|---|
| Name: | Dibenz-(b,f)-1,4-oxazephine |
| Article Data: | 26 |
| Molecular Structure: | |
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|
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| Formula: | C13H9 N O |
| Molecular Weight: | 195.221 |
| Synonyms: | CR; CR(lacrimator); NSC 293779 |
| Density: | 1.16g/cm3 |
| Boiling Point: | 329.3°Cat760mmHg |
| Flash Point: | 125°C |
| Safety: | Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion and inhalation. Experimental teratogenic and reproductive effects. A human skin and eye irritant. Questionable carcinogen with experimental carcinogenic and tumorigenic data. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 21.59000 |
| LogP: | 2.97850 |
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Synthetic route
- 446-52-6
2-Fluorobenzaldehyde
- 95-55-6
2-amino-phenol
A
- 257-07-8
dibenz[b,f][1,4]oxazepine
B
- 212758-52-6
2-(2-fluorophenyl)benzo[d]oxazole
Conditions
| Conditions | Yield |
|---|---|
| With oxygen; 1,3-diethyl-1H-benzo[d]imidazol-3-ium bromide; sodium hydroxide In o-xylene; para-xylene; m-xylene at 120℃; for 10h; Molecular sieve; Green chemistry; | A 25% B 65% |
...Expand
Conditions
| Conditions | Yield |
|---|---|
| With poly(ethylene glycol)-400; potassium carbonate at 100℃; for 8h; Product distribution; Further Variations:; Reagents; Solvents; Temperatures; time; | 89% |
| Stage #1: 2-amino-phenol In polyethylene glycol (300) at 50℃; for 0.5h; Stage #2: 2-Fluorobenzaldehyde In polyethylene glycol (300) at 50℃; for 10h; Stage #3: With potassium carbonate In polyethylene glycol (300) at 100℃; for 10h; | 80% |
| With potassium carbonate at 100℃; Sealed tube; | 58% |
Conditions
| Conditions | Yield |
|---|---|
| Stage #1: 2-[(2-chlorobenzylidene)amino]phenol With potassium hydroxide In methanol at 20℃; for 0.583333h; Stage #2: In dimethyl sulfoxide at 120℃; for 2h; Further stages.; | 75% |
| Stage #1: 2-[(2-chlorobenzylidene)amino]phenol With potassium hydroxide In methanol at 20℃; for 1h; Stage #2: In dimethyl sulfoxide at 150℃; for 6h; | |
| Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 140 °C / Microwave irradiation 2: N,N-dimethyl-formamide / 140 °C / Microwave irradiation View Scheme |
Conditions
| Conditions | Yield |
|---|---|
| With potassium hydroxide In N,N-dimethyl-formamide at 120℃; for 0.1h; Temperature; Reagent/catalyst; Microwave irradiation; | 87% |
| Stage #1: 2-chloro-benzaldehyde; 2-amino-phenol In 5,5-dimethyl-1,3-cyclohexadiene for 2h; Reflux; Stage #2: In 5,5-dimethyl-1,3-cyclohexadiene at 120℃; for 24h; Stage #3: With sodium In 5,5-dimethyl-1,3-cyclohexadiene for 6h; Reflux; | 75% |
Conditions
| Conditions | Yield |
|---|---|
| With tetrabutylammonium acetate; palladium diacetate; 1,2-diamino-benzene In N,N-dimethyl-formamide at 120℃; Microwave irradiation; | 82% |
Conditions
| Conditions | Yield |
|---|---|
| With polyphosphiric acid; trichlorophosphate at 120 - 130℃; for 2h; Cyclization; | 75% |
- 257-07-8
dibenz[b,f][1,4]oxazepine
Conditions
| Conditions | Yield |
|---|---|
| With polyphosphiric acid; trichlorophosphate at 120 - 130℃; for 2h; Cyclization; | 56% |
Conditions
| Conditions | Yield |
|---|---|
| With potassium carbonate at 100℃; for 5h; | 68% |
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide / 140 °C / Microwave irradiation 2: N,N-dimethyl-formamide / 140 °C / Microwave irradiation 3: N,N-dimethyl-formamide / 140 °C / Microwave irradiation View Scheme | |
| Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide / 140 °C / Microwave irradiation 2: N,N-dimethyl-formamide / 140 °C / Microwave irradiation 3: N,N-dimethyl-formamide / 140 °C / Microwave irradiation View Scheme | |
| Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide / 140 °C / Microwave irradiation 2: N,N-dimethyl-formamide / 140 °C / Microwave irradiation 3: N,N-dimethyl-formamide / 140 °C / Microwave irradiation View Scheme |
A
- 257-07-8
dibenz[b,f][1,4]oxazepine
Conditions
| Conditions | Yield |
|---|---|
| With polyphosphiric acid; trichlorophosphate at 120 - 130℃; for 2h; Cyclization; | A 23% B 31% |
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Dibenz-(b,f)-1,4-oxazephine
Chemistry
Product Name: Dibenz(b,f)(1,4)oxazepine (CAS NO.257-07-8)
Molecular Formula: C13H9NO
Molecular Weight: 195.21666g/mol
Mol File: 257-07-8.mol
Boiling point: 329.3 °C at 760 mmHg
Flash Point: 125 °C
Density: 1.16 g/cm3
Surface Tension: 43.7 dyne/cm
Enthalpy of Vaporization: 54.91 kJ/mol
Vapour Pressure: 0.000342 mmHg at 25°C
XLogP3-AA: 2.6
H-Bond Donor: 0
H-Bond Acceptor: 2
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LCLo | inhalation | 1500mg/m3/2H (1500mg/m3) | Toxicology. Vol. 8, Pg. 347, 1977. | |
| guinea pig | LD50 | intraperitoneal | 463mg/kg (463mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Toxicology. Vol. 8, Pg. 347, 1977. |
| guinea pig | LD50 | oral | 629mg/kg (629mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: ATAXIA BEHAVIORAL: COMA | Toxicology. Vol. 8, Pg. 347, 1977. |
| hamster | LCLo | inhalation | 1850mg/m3/3H (1850mg/m3) | Toxicology. Vol. 8, Pg. 347, 1977. | |
| mouse | LCLo | inhalation | 1500mg/m3/2H (1500mg/m3) | Toxicology. Vol. 8, Pg. 347, 1977. | |
| mouse | LD50 | intraperitoneal | 242mg/kg (242mg/kg) | Interagency Collaborative Group on Environmental Carcinogenesis, National Cancer Institute, Memorandum, June 17, 1974Vol. 17JUN1974, | |
| mouse | LD50 | intravenous | 37200ug/kg (37.2mg/kg) | Interagency Collaborative Group on Environmental Carcinogenesis, National Cancer Institute, Memorandum, June 17, 1974Vol. 17JUN1974, | |
| mouse | LD50 | oral | 770mg/kg (770mg/kg) | Interagency Collaborative Group on Environmental Carcinogenesis, National Cancer Institute, Memorandum, June 17, 1974Vol. 17JUN1974, | |
| rabbit | LCLo | inhalation | 1500mg/m3/2H (1500mg/m3) | Toxicology. Vol. 8, Pg. 347, 1977. | |
| rabbit | LD50 | intravenous | 26mg/kg (26mg/kg) | Interagency Collaborative Group on Environmental Carcinogenesis, National Cancer Institute, Memorandum, June 17, 1974Vol. 17JUN1974, | |
| rabbit | LD50 | oral | 1760mg/kg (1760mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: COMA BEHAVIORAL: ATAXIA | Toxicology. Vol. 8, Pg. 347, 1977. |
| rabbit | LD50 | skin | > 400mg/kg (400mg/kg) | Toxicology. Vol. 8, Pg. 347, 1977. | |
| rat | LD50 | intraperitoneal | 164mg/kg (164mg/kg) | Interagency Collaborative Group on Environmental Carcinogenesis, National Cancer Institute, Memorandum, June 17, 1974Vol. 17JUN1974, | |
| rat | LD50 | intravenous | 26mg/kg (26mg/kg) | Interagency Collaborative Group on Environmental Carcinogenesis, National Cancer Institute, Memorandum, June 17, 1974Vol. 17JUN1974, | |
| rat | LD50 | oral | 563mg/kg (563mg/kg) | Interagency Collaborative Group on Environmental Carcinogenesis, National Cancer Institute, Memorandum, June 17, 1974Vol. 17JUN1974, |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion and inhalation. Experimental teratogenic and reproductive effects. A human skin and eye irritant. Questionable carcinogen with experimental carcinogenic and tumorigenic data. When heated to decomposition it emits toxic fumes of NOx.
Specification
Dibenz(b,f)(1,4)oxazepine ,its CAS NO. is 257-07-8,the synonyms is Dibenz(b,f)(1,4)oxazepine ; Dibenzo(b,f)-1,4oxazepine ; Dibenz-1,4-oxazepine ; Ea-3547 .