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| CAS No.: | 499770-67-1 |
|---|---|
| Name: | 1-Methyl-1h-1,2,3-benzotriazole-5-carbaldehyde |
| Molecular Structure: | |
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| Formula: | C8H7N3O |
| Molecular Weight: | 161.163 |
| Synonyms: | 1-methylbenzotriazole-5-carbaldehyde;1H-1,2,3-benzotriazole-5-carboxaldehyde, 1-methyl-;1-Methyl-1H-benzotriazole-5-carbaldehyde; |
| Density: | 1.333 g/cm3 |
| Melting Point: | 162 °C |
| Boiling Point: | 354.124 °C at 760 mmHg |
| Flash Point: | 167.968 °C |
| Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 47.78000 |
| LogP: | 0.78080 |
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Specification
The 1-Methyl-1H-1,2,3-benzotriazole-5-carbaldehyde, with the CAS registry number 499770-67-1, has the systematic name and IUPAC name of 1-methylbenzotriazole-5-carbaldehyde. It is also called 1H-1,2,3-benzotriazole-5-carboxaldehyde, 1-methyl-. And the molecular formula of the chemical is C8H7N3O.
The characteristics of 1-Methyl-1h-1,2,3-benzotriazole-5-carbaldehyde are as followings: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.818; (4)ACD/LogD (pH 7.4): 0.818; (5)ACD/BCF (pH 5.5): 2.463; (6)ACD/BCF (pH 7.4): 2.463; (7)ACD/KOC (pH 5.5): 66.349; (8)ACD/KOC (pH 7.4): 66.349; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.78 Å2; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 45.043 cm3; (15)Molar Volume: 120.875 cm3; (16)Polarizability: 17.857×10-24cm3; (17)Surface Tension: 52.537 dyne/cm; (18)Density: 1.333 g/cm3; (19)Flash Point: 167.968 °C; (20)Enthalpy of Vaporization: 59.913 kJ/mol; (21)Boiling Point: 354.124 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cn1c2ccc(cc2nn1)C=O
(2)InChI: InChI=1/C8H7N3O/c1-11-8-3-2-6(5-12)4-7(8)9-10-11/h2-5H,1H3
(3)InChIKey: IPVPVOVAJDRRAK-UHFFFAOYAO