Basic information
- Name:
3H-Phenoxazin-3-one,7-hydroxy-, ammoniate (1:1)
- CAS No.:
42249-61-6
- Molecular Structure:
- Formula:
- C12H10N2O3
- Molecular Weight:
- 230.2194
- Synonyms:
- 3H-Phenoxazin-3-one,7-hydroxy-, ammonium salt (9CI);Lacmoid;Resorcin blue;
- EINECS:
- 255-736-7
- Boiling Point:
- 413 °C at 760 mmHg
- Flash Point:
- 203.6 °C
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Specification
The 3H-Phenoxazin-3-one, 7-hydroxy-, ammoniate (1:1), with the CAS registry number 42249-61-6, is also known as Resorcin blue. This chemical's molecular formula is C12H10N2O3 and molecular weight is 230.2194. What's more, its IUPAC name is Azanium 7-oxophenoxazin-3-olate.
Physical properties about 3H-Phenoxazin-3-one, 7-hydroxy-, ammoniate (1:1) are: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.01; (5)ACD/BCF (pH 5.5): 3.5; (6)ACD/BCF (pH 7.4): 3.46; (7)ACD/KOC (pH 5.5): 85.36; (8)ACD/KOC (pH 7.4): 84.34; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.89 Å2; (13)Flash Point: 203.6 °C; (14)Enthalpy of Vaporization: 69.15 kJ/mol; (15)Boiling Point: 413 °C at 760 mmHg; (16)Vapour Pressure: 2.08E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) Canonical SMILES: C1=CC2=C(C=C1[O-])OC3=CC(=O)C=CC3=N2.[NH4+]
(2) InChI: InChI=1S/C12H7NO3.H3N/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9;/h1-6,14H;1H3
(3) InChIKey: MIXIPTWQWAKYRB-UHFFFAOYSA-N
