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6-Benzoxazolamine

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Name

6-Benzoxazolamine

EINECS N/A
CAS No. 177492-52-3 Density 1.317 g/cm3
PSA 52.05000 LogP 1.99120
Solubility Slightly soluble in water. Melting Point 88 °C
Formula C7H6N2O Boiling Point 282.296 °C at 760 mmHg
Molecular Weight 134.137 Flash Point 124.528 °C
Transport Information UN 2811 Appearance N/A
Safety 22-26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 177492-52-3 (1,3-BENZOXAZOL-6-AMINE) Hazard Symbols R20/21/22-36/37/38:;
Synonyms

(Benzoxazol-6-yl)amine;6-Aminobenzoxazole;1,3-benzoxazol-6-amine;6-Aminobenzoxazole;

Article Data 9

6-Benzoxazolamine Specification

The 6-Benzoxazolamine, with the CAS registry number 177492-52-3, has the systematic name of 1,3-benzoxazol-6-amine. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H6N2O.

The characteristics of 6-Benzoxazolamine are as followings: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.549; (4)ACD/LogD (pH 7.4): 0.549; (5)ACD/BCF (pH 5.5): 1.538; (6)ACD/BCF (pH 7.4): 1.54; (7)ACD/KOC (pH 5.5): 47.351; (8)ACD/KOC (pH 7.4): 47.405; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 52.05 Å2; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 38.722 cm3; (15)Molar Volume: 101.848 cm3; (16)Polarizability: 15.351×10-24cm3; (17)Surface Tension: 61.374 dyne/cm; (18)Density: 1.317 g/cm3; (19)Flash Point: 124.528 °C; (20)Enthalpy of Vaporization: 52.115 kJ/mol; (21)Boiling Point: 282.296 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; 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: c1cc2c(cc1N)ocn2
(2)InChI: InChI=1/C7H6N2O/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2
(3)InChIKey: ZJYIRVSPPOOPCL-UHFFFAOYAT

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