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2-Amino-5-bromobenzenethiol

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Name

2-Amino-5-bromobenzenethiol

EINECS N/A
CAS No. 23451-95-8 Density 1.693 g/cm3
PSA 64.82000 LogP 2.90120
Solubility N/A Melting Point 113°C
Formula C6H6BrNS Boiling Point 277.1 °C at 760 mmHg
Molecular Weight 204.09 Flash Point 121.4 °C
Transport Information N/A Appearance yellow solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 23451-95-8 (2-Amino-5-bromobenzenethiol) Hazard Symbols N/A
Synonyms

2-Amino-5-bromothiophenol;benzenethiol, 2-amino-5-bromo-;

Article Data 34

2-Amino-5-bromobenzenethiol Specification

This chemical is called 2-Amino-5-bromobenzenethiol, and it can also be named as 2-Amino-5-bromothiophenol. With the CAS number of 23451-95-8, its molecular formula is C6H6BrNS. The fomula weight of the 2-Amino-5-bromobenzenethiol is 204.09, and its appearance is often yellow solid.

Other characteristics of this chemical can be summarised as followings: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.1; (5)ACD/BCF (pH 5.5): 36.48; (6)ACD/BCF (pH 7.4): 18.48; (7)ACD/KOC (pH 5.5): 419.78; (8)ACD/KOC (pH 7.4): 212.7; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 28.54 Å2; (13)Index of Refraction: 1.695; (14)Molar Refractivity: 46.35 cm3; (15)Molar Volume: 120.5 cm3; (16)Polarizability: 18.37×10-24cm3; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.693 g/cm3; (19)Flash Point: 121.4 °C; (20)Enthalpy of Vaporization: 51.56 kJ/mol; (21)Boiling Point: 277.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00462 mmHg at 25°C; (23)Melting Point: 113°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: Brc1cc(S)c(N)cc1
(2)InChI: InChI=1/C6H6BrNS/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2
(3)InChIKey: LDGHLZFFKMEAOE-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C6H6BrNS/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2
(5)Std. InChIKey: LDGHLZFFKMEAOE-UHFFFAOYSA-N

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