4-Bromoresorcinol - CAS 6626-15-9

Name: 4-Bromoresorcinol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-bromobenzene-1,3-diol
Description:	4-Bromoresorcinol (CAS# 6626-15-9) is a reagent for the synthesis of two new series of achiral bent-core mesogens. Also, it is used for the synthesis of a human rhinovirus (HRV) 3C protease inhibitor, pyranonaphthoquinone (-)-thysanone (I).
Molecular Weight:	189.01
Molecular Formula:	C6H5BrO2
Canonical SMILES:	C1=CC(=C(C=C1O)O)Br
InChI:	InChI=1S/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
InChI Key:	MPCCNXGZCOXPMG-UHFFFAOYSA-N
Boiling Point:	150 °C (12 mmHg)
Melting Point:	99-102 °C
Purity:	95 %
Density:	1.844 g/cm³
Appearance:	Off-white to white powder
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00002272
LogP:	1.86030

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22001028	20111201	Synthesis and antimicrobial activity of brominated resorcinol dimers	Bioorganic & medicinal chemistry letters
16760082	20060101	Photocatalytic degradation of p-halophenols in TiO2 aqueous suspensions: halogen effect on removal rate, aromatic intermediates and toxicity variations	Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering

Complexity:	97.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	187.94729
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	187.94729
Rotatable Bond Count:	0
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2