Name: 5-Bromo-1,3-benzenediol
SKU: 106120-04-1

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Basic Information

Molecular Structure:
CAS No.:	106120-04-1
Name:	5-Bromo-1,3-benzenediol
Article Data:	43

Formula:	C₆H₅BrO₂
Molecular Weight:	189.008
Synonyms:	5-Bromoresorcinol;
Density:	1.844 g/cm³
Melting Point:	90.0 to 95.0 °C
Boiling Point:	299.9 °C at 760 mmHg
Flash Point:	135.2 °C
PSA:	40.46000
LogP:	1.86030

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Specification

The 1,3-Benzenediol,5-bromo-, with CAS registry number 106120-04-1, has the systematic name of 5-bromobenzene-1,3-diol. Besides this, it is also called 5-Bromo-1,3-benzenediol. And the chemical formula of this chemical is C₆H₅BrO₂.

Physical properties of 1,3-Benzenediol,5-bromo-: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 32.1; (6)ACD/BCF (pH 7.4): 29.7; (7)ACD/KOC (pH 5.5): 416.74; (8)ACD/KOC (pH 7.4): 385.6; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 37.7 cm³; (15)Molar Volume: 102.4 cm³; (16)Polarizability: 14.94×10^-24cm³; (17)Surface Tension: 62.2 dyne/cm; (18)Density: 1.844 g/cm³; (19)Flash Point: 135.2 °C; (20)Enthalpy of Vaporization: 56.15 kJ/mol; (21)Boiling Point: 299.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000651 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(O)cc(O)c1
(2)InChI: InChI=1/C6H5BrO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H
(3)InChIKey: HYHHGFFTWSYNMV-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C6H5BrO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H
(5)Std. InChIKey: HYHHGFFTWSYNMV-UHFFFAOYSA-N