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Benzenamine,4-[(5-bromo-2-pyrimidinyl)thio]-

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Name

Benzenamine,4-[(5-bromo-2-pyrimidinyl)thio]-

EINECS N/A
CAS No. 849035-61-6 Density 1.69 g/cm3
PSA 77.10000 LogP 3.55370
Solubility N/A Melting Point 107-109 °C
Formula C10H8BrN3S Boiling Point 492.6 °C at 760 mmHg
Molecular Weight 282.164 Flash Point 251.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 849035-61-6 (4-[(5-BROMOPYRIMIDIN-2-YL)THIO]ANILINE) Hazard Symbols N/A
Synonyms

4-((5-Bromopyrimidin-2-yl)sulfanyl)phenylamine;4-(5-bromopyrimidin-2-yl)sulfanylaniline;

Article Data 3

Benzenamine,4-[(5-bromo-2-pyrimidinyl)thio]- Specification

The Benzenamine,4-[(5-bromo-2-pyrimidinyl)thio]-, with the CAS registry number 849035-61-6, is also known as 4-((5-Bromopyrimidin-2-yl)sulfanyl)phenylamine. This chemical's molecular formula is C10H8BrN3S and molecular weight is 282.16. What's more, its IUPAC name is 4-[(5-bromopyrimidin-2-yl)sulfanyl]aniline.

Physical properties of Benzenamine,4-[(5-bromo-2-pyrimidinyl)thio]- are: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.87; (4)ACD/LogD (pH 7.4): 1.87; (5)ACD/BCF (pH 5.5): 15.38; (6)ACD/BCF (pH 7.4): 15.48; (7)ACD/KOC (pH 5.5): 245.78; (8)ACD/KOC (pH 7.4): 247.29; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 54.32 Å2; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 66.41 cm3; (15)Molar Volume: 166.6 cm3; (16)Polarizability: 26.32×10-24cm3; (17)Surface Tension: 81 dyne/cm; (18)Density: 1.69 g/cm3; (19)Flash Point: 251.7 °C; (20)Enthalpy of Vaporization: 75.96 kJ/mol; (21)Boiling Point: 492.6 °C at 760 mmHg; (22)Vapour Pressure: 7.55E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1N)SC2=NC=C(C=N2)Br
(2)InChI: InChI=1S/C10H8BrN3S/c11-7-5-13-10(14-6-7)15-9-3-1-8(12)2-4-9/h1-6H,12H2
(3)InChIKey: RXDXNLRTAYPJFH-UHFFFAOYSA-N

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