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| CAS No.: | 253-82-7 |
|---|---|
| Name: | Quinazoline |
| Article Data: | 49 |
| Molecular Structure: | |
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|
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| Formula: | C8H6N2 |
| Molecular Weight: | 130.149 |
| Synonyms: | 1,3-Benzodiazine;1,3-Diazanaphthalene;5,6-Benzopyrimidine;NSC 72372;Phenmiazine; |
| EINECS: | 205-965-3 |
| Density: | 1.183 g/cm3 |
| Melting Point: | 46-48 °C(lit.) |
| Boiling Point: | 241.845 °C at 760 mmHg |
| Flash Point: | 106.667 °C |
| Appearance: | Beige to brownish crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 25.78000 |
| LogP: | 1.62980 |
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Specification
The Quinazoline, with the CAS registry number 253-82-7 and EINECS registry number 205-965-3, is also called 1,3-diazanaphthalene. It belongs to the product category of Pyrimidine. And the molecular formula of the chemical is C8H6N2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.996; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3.359; (6)ACD/BCF (pH 7.4): 3.388; (7)ACD/KOC (pH 5.5): 82.654; (8)ACD/KOC (pH 7.4): 83.359; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 40.278 cm3; (15)Molar Volume: 109.997 cm3; (16)Polarizability: 15.967×10-24cm3; (17)Surface Tension: 54.891 dyne/cm; (18)Density: 1.183 g/cm3; (19)Flash Point: 106.667 °C; (20)Enthalpy of Vaporization: 45.94 kJ/mol; (21)Boiling Point: 241.845 °C at 760 mmHg; (22)Vapour Pressure: 0.055 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: Do not breathe dust; Avoid contact with skin and eyes; Wear suitable protective clothing. 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: c1ccc2c(c1)cncn2
(2)InChI: InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H
(3)InChIKey: JWVCLYRUEFBMGU-UHFFFAOYAV