Basic information
- Name:
9H-Thioxanthen-9-one,1-methoxy-
- CAS No.:
84682-32-6
- Molecular Structure:
- Formula:
- C14H10O2S
- Molecular Weight:
- 242.29
- Synonyms:
- 1-Methoxythioxanthen-9-one;NSC 156510;
- Density:
- 1.302 g/cm3
- Boiling Point:
- 421.6 °C at 760 mmHg
- Flash Point:
- 215.6 °C
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Specification
The 9H-Thioxanthen-9-one,1-methoxy-, with CAS registry number 84682-32-6, has the systematic name of 1-methoxy-9H-thioxanthen-9-one. Besides this, it is also called 1-Methoxythioxanthen-9-one. And the chemical formula of this chemical is C14H10O2S.
Physical properties of 9H-Thioxanthen-9-one,1-methoxy-: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.91; (4)ACD/LogD (pH 7.4): 3.91; (5)ACD/BCF (pH 5.5): 547.12; (6)ACD/BCF (pH 7.4): 547.12; (7)ACD/KOC (pH 5.5): 3173.37; (8)ACD/KOC (pH 7.4): 3173.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 68.76 cm3; (15)Molar Volume: 186 cm3; (16)Polarizability: 27.26×10-24cm3; (17)Surface Tension: 52.4 dyne/cm; (18)Enthalpy of Vaporization: 67.56 kJ/mol; (19)Vapour Pressure: 2.57E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c3c(Sc2c1c(OC)ccc2)cccc3
(2)InChI: InChI=1/C14H10O2S/c1-16-10-6-4-8-12-13(10)14(15)9-5-2-3-7-11(9)17-12/h2-8H,1H3
(3)InChIKey: GDVXCEXUGSELGD-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C14H10O2S/c1-16-10-6-4-8-12-13(10)14(15)9-5-2-3-7-11(9)17-12/h2-8H,1H3
(5)Std. InChIKey: GDVXCEXUGSELGD-UHFFFAOYSA-N
