Benzo[b]thiophene-3-methanol,5-bromo- supplier

Name
(5-BROMO-3-BENZO[B]THIENYL)METHANOL
EINECS
CAS No. 852180-52-0
Article Data2
CAS DataBase
Density 1.699 g/cm³
Solubility
Melting Point 79 °C
Formula C₉H₇BrOS
Boiling Point 379.9 °C at 760 mmHg
Molecular Weight 243.124
Flash Point 183.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Bromobenzothiophene-3-methanol;(5-Bromo-3-benzo[b]thienyl)methanol;
PSA 48.47000
LogP 3.15610

Benzo[b]thiophene-3-methanol,5-bromo- Specification

The systematic name of Benzo[b]thiophene-3-methanol,5-bromo- is (5-bromo-1-benzothiophen-3-yl)methanol. With the CAS registry number 852180-52-0, it is also named as 5-Bromobenzothiophene-3-methanol. In addition, its molecular formula is C₉H₇BrOS and its molecular weight is 243.12.

The other characteristics of Benzo[b]thiophene-3-methanol,5-bromo- can be summarized as: (1)ACD/LogP: 3.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.97; (4)ACD/LogD (pH 7.4): 3.97; (5)ACD/BCF (pH 5.5): 610.51; (6)ACD/BCF (pH 7.4): 610.51; (7)ACD/KOC (pH 5.5): 3432.41; (8)ACD/KOC (pH 7.4): 3432.41; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.47 Å²; (13)Index of Refraction: 1.722; (14)Molar Refractivity: 56.62 cm³; (15)Molar Volume: 143 cm³; (16)Polarizability: 22.44×10^-24cm³; (17)Surface Tension: 60.1 dyne/cm; (18)Density: 1.699 g/cm³; (19)Flash Point: 183.6 °C; (20)Melting Point: 79 °C; (21)Enthalpy of Vaporization: 66.25 kJ/mol; (22)Boiling Point: 379.9 °C at 760 mmHg; (23)Vapour Pressure: 1.89E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Brc2cc1c(scc1CO)cc2
(2)InChI: InChI=1/C9H7BrOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,11H,4H2
(3)InChIKey: MYIMGJBVLBPXGC-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C9H7BrOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,11H,4H2
(5)Std. InChIKey: MYIMGJBVLBPXGC-UHFFFAOYSA-N

Product Name

(5-BROMO-3-BENZO[B]THIENYL)METHANOL

Benzo[b]thiophene-3-methanol,5-bromo- Specification

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