1,2,3-Benzotriazin-4(3H)-one

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,