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916420-32-1

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Basic Information
CAS No.: 916420-32-1
Name: 6-bromo-3,4-dihydro-1H-S,S-Di-oxo-isothiochromen-4-amine hydrochloride
Molecular Structure:
Molecular Structure of 916420-32-1 (6-bromo-3,4-dihydro-1H-S,S-Di-oxo-isothiochromen-4-amine hydrochloride)
Formula: C9H10BrNO2S
Molecular Weight: 276.1502
Synonyms: 6-bromo-3,4-dihydro-1H-S,S-Di-oxo-isothiochromen-4-amine hydrochloride;
Density: 1.658g/cm3
Boiling Point: 461.071 °C at 760 mmHg
Flash Point: 232.648 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 68.54000
LogP: 3.15840
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Specification

The 1H-2-Benzothiopyran-4-amine,6-bromo-3,4-dihydro-, 2,2-dioxide, with CAS registry number 916420-32-1, belongs to the following product category: Chiral chemicals. It has the systematic name of 6-bromo-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-amine. And the chemical formula of this chemical is C9H10BrNO2S.

Physical properties of 1H-2-Benzothiopyran-4-amine,6-bromo-3,4-dihydro-, 2,2-dioxide: (1)ACD/LogP: 0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.433; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.243; (6)ACD/KOC (pH 5.5): 9.399; (7)ACD/KOC (pH 7.4): 40.18; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 68.54 Å2; (12)Index of Refraction: 1.623; (13)Molar Refractivity: 58.734 cm3; (14)Molar Volume: 166.592 cm3; (15)Polarizability: 23.284×10-24cm3; (16)Surface Tension: 51.579 dyne/cm; (17)Density: 1.658 g/cm3; (18)Flash Point: 232.648 °C; (19)Enthalpy of Vaporization: 72.186 kJ/mol; (20)Boiling Point: 461.071 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1Br)C(CS(=O)(=O)C2)N
(2)InChI: InChI=1/C9H10BrNO2S/c10-7-2-1-6-4-14(12,13)5-9(11)8(6)3-7/h1-3,9H,4-5,11H2
(3)InChIKey: PULIRAMXTGWLKW-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C9H10BrNO2S/c10-7-2-1-6-4-14(12,13)5-9(11)8(6)3-7/h1-3,9H,4-5,11H2
(5)Std. InChIKey: PULIRAMXTGWLKW-UHFFFAOYSA-N