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2946-17-0

Basic Information
CAS No.: 2946-17-0
Name: 5-METHOXY-2-METHYLBENZOSELENAZOLE
Article Data: 4
Molecular Structure:
Molecular Structure of 2946-17-0 (5-METHOXY-2-METHYLBENZOSELENAZOLE)
Formula: C9H9NOSe
Molecular Weight: 226.137
Synonyms: 2-Methyl-5-methoxybenzoselenazole;5-Methoxy-2-methylbenzoselenazole;NSC 366221;
EINECS: 220-956-4
Density: 1.491 g/mL at 25 °C(lit.)
Boiling Point: 311.3 °C at 760 mmHg
Flash Point: 122.4 °C
Appearance: clear orange-red liquid
Hazard Symbols: ToxicTDangerousN
Risk Codes: 23/25-33-50/53
Safety: 20/21-28-45-60-61
Transport Information: UN 2810 6
PSA: 22.12000
LogP: 1.60880
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Specification

The 5-Methoxy-2-methylbenzoselenazole with the cas number 2946-17-0 is also called Benzoselenazole,5-methoxy-2-methyl-. Both the systematic name and IUPAC name are 5-methoxy-2-methyl-1,3-benzoselenazole. Its EINECS registry number is 220-956-4. The molecular formula is C9H9NOSe. This chemical belongs to the following product categories: (1)Classes of Metal Compounds; (2)Se (Selenium) Compounds; (3)Semimetal Compounds; (4)Se-Containing; (5)Heterocyclic Building Blocks; (6)Others.

The properties of the chemical are: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 8.51; (6)ACD/BCF (pH 7.4): 18.46; (7)ACD/KOC (pH 5.5): 128.76; (8)ACD/KOC (pH 7.4): 279.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22.12 Å2; (13)Enthalpy of Vaporization: 53.02 kJ/mol ; (14)Vapour Pressure: 0.00104 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is toxic by inhalation and if swallowed. And it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.Therefore, you should take the following instructions. Firstly, When using, do not eat, drink and smoke. Then after contact with skin, youshould wash immediately with plenty of soap-suds. And in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible). Finally, this material and its container must be disposed of as hazardous waste. you should avoid it release to the environment. Refer to special instructions / safety data sheets.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c2cc(OC)ccc2[se]c1C
(2)InChI: InChI=1/C9H9NOSe/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3
(3)InChIKey: LVIYTMFDCXRSDL-UHFFFAOYAS