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90-16-4

Basic Information
CAS No.: 90-16-4
Name: 1,2,3-Benzotriazin-4(3H)-one
Article Data: 43
Molecular Structure:
Molecular Structure of 90-16-4 (1,2,3-Benzotriazin-4(3H)-one)
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: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 58.64000
LogP: 0.31810
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    Molecular Formula C7H5N3O Molecular Weight 147.13 CAS Registry Number 90-16-4 EINECS 201-971-5 Name1,2,3-Benzotriazin-…

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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%.

1,2,3-Benzotriazin-4(1H)-one can react with dimethoxymethane to produce 3-methoxymethyl-3H-benzo[d][1,2,3]triazin-4-one

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,