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CAS No.: | 90-16-4 |
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Name: | 1,2,3-Benzotriazin-4(3H)-one |
Article Data: | 43 |
Molecular Structure: | |
Formula: | C7H5N3O |
Molecular Weight: | 147.136 |
Synonyms: | 3,4-Dihydro-4-oxo-1,2,3-benzotriazine;4-Ketobenz-1,2,3-triazine;Benzazimide;Benzazimidone;NSC 13563;NSC 20121;1,2,3-Benzotriazin-4(1H)-one(7CI,9CI); |
EINECS: | 201-971-5 |
Density: | 1.47 g/cm3 |
Melting Point: | 216-218 °C(lit.) |
Boiling Point: | 282.4 °C at 760 mmHg |
Flash Point: | 124.6 °C |
Appearance: | Buff Colored Powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 58.64000 |
LogP: | 0.31810 |
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Reported in EPA TSCA Inventory.
The systematic name of this chemical is 1,2,3-Benzotriazin-4(1H)-one. With the CAS registry number 90-16-4 and EINECS 201-971-5, it is also named as1,2,3-benzotriazin-4-ol. And the molecular formula of this chemical is C7H5N3O. It belongs to the following product categories: Pharmacetical; Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Triazines.
The physical properties of 1,2,3-Benzotriazin-4(1H)-one are as following: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): 0.94; (5)ACD/BCF (pH 5.5): 3.05; (6)ACD/BCF (pH 7.4): 3.05; (7)ACD/KOC (pH 5.5): 77.33; (8)ACD/KOC (pH 7.4): 77.33; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.03 Å2; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 39.71 cm3; (15)Molar Volume: 99.5 cm3; (16)Polarizability: 15.74×10-24cm3; (17)Surface Tension: 62.6 dyne/cm; (18)Density: 1.47 g/cm3; (19)Flash Point: 124.6 °C; (20)Enthalpy of Vaporization: 52.12 kJ/mol; (21)Boiling Point: 282.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00337 mmHg at 25°C.
Uses of 1,2,3-Benzotriazin-4(1H)-one: It can react with dimethoxymethane to produce 3-methoxymethyl-3H-benzo[d][1,2,3]triazin-4-one. This reaction will need reagent hydrogen chloride. The reaction time is 36 hours, and the yield is about 63%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/N=N\Nc1ccccc12
(2)InChI: InChI=1/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)
(3)InChIKey: DMSSTTLDFWKBSX-UHFFFAOYAX
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
hamster | LC | inhalation | > 2575mg/kg/4H (2575mg/kg) | National Technical Information Service. Vol. OTS0555463, | |
mouse | LC | inhalation | > 2gm/kg/4H (2000mg/kg) | National Technical Information Service. Vol. OTS0555463, | |
mouse | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | National Technical Information Service. Vol. AD277-689, | |
mouse | LD50 | oral | 440mg/kg (440mg/kg) | United States Patent Document. Vol. #3794726, | |
rabbit | LC | inhalation | > 2575mg/kg/4H (2575mg/kg) | National Technical Information Service. Vol. OTS0555463, | |
rat | LC | inhalation | > 2gm/kg/4H (2000mg/kg) | National Technical Information Service. Vol. OTS0555463, | |
rat | LD50 | intraperitoneal | 222mg/kg (222mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | National Technical Information Service. Vol. OTS0555463, |
rat | LD50 | oral | 595mg/kg (595mg/kg) | United States Patent Document. Vol. #3794726, |