4-Bromothiophenol

4-BROMOBENZENETHIOL · 4-BROMOTHIOPHENOL · P-BROMOTHIOPHENOL · 4-Bromophenylthiol · p-Bromophenyl thiol · P-BROMOBENZENETHIOL · 4-bromo-benzenethio · 4-Bromothiophenol 97%

https://huagongshe.com/en/chemical/66049

Identifiers & Physical Properties

CAS No.	106-53-6
Molecular formula	C6H5BrS
Average molar mass	189.07 g/mol
Monoisotopic mass	187.92953326 g/mol
SMILES	Sc1ccc(Br)cc1
InChIKey	FTBCOQFMQSTCQQ-UHFFFAOYSA-N
PubChem CID	66049
ChEMBL	CHEMBL278240
EC No.	203-407-3
DTXSID	DTXSID8059340

Chemical & Physical Properties

XLogP	3.2
Topological polar surface area	1
Hydrogen bond donors	1
Hydrogen bond acceptors	1
Rotatable bonds	0
Heavy atoms	8
Formal charge	0
Complexity	66.9
SpringerMaterials Properties	Diamagnetic susceptibility
Melting point	73-76 °C (lit.)
Boiling point	239 °C (lit.)
Density	1.5260
Flash point	239°C
Storage conditions	Inert atmosphere,Room Temperature
Solubility	Slightly soluble in water
pKa (acidity coefficient)	6.08±0.10(Predicted)
Physical state	Crystals or Crystalline Powder
Color	White to beige
Sensitivity	Air Sensitive
BRN	507031
InChI	1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey	FTBCOQFMQSTCQQ-UHFFFAOYSA-N
SMILES	Sc1ccc(Br)cc1
CAS DataBase Reference	106-53-6(CAS DataBase Reference)
FDA UNII	P3WUO03X17
NIST Chemistry Reference	Benzenethiol, 4-bromo-(106-53-6)
EPA Substance Registry System	Benzenethiol, 4-bromo- (106-53-6)
UNSPSC Code	12352100
NACRES	NA.22
GHS pictogram	GHS06,GHS09
Signal word	Danger
GHS hazard statements	H301-H315-H319-H335-H410
GHS precautionary statements	P261-P264-P273-P301+P310-P302+P352-P305+P351+P338
Target organs	Respiratory system
Personal protective equipment (PPE)	dust mask type N95 (US), Eyeshields, Gloves
Hazard symbols	Xi,T,C
Risk statements (R)	36/37/38
Safety statements (S)	26-36
UN transport number	2923
Water hazard class (WGK)	3
F	10-13-23
Hazard Note	Irritant
TSCA inventory status	TSCA listed
Hazard class	8Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
Packing group	III
Customs code	29309070
Storage class	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Limited quantities	5.0 kg (11 lbs) (solid)
Excepted quantities	Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & Regulations

GHS classification	DangerH301 (16%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 3 (16%)
F	10-13-23
Personal protective equipment (PPE)	dust mask type N95 (US), Eyeshields, Gloves
Water hazard class (WGK)	3
TSCA inventory status	TSCA listed
UN transport number	2923
Customs code	29309070
Risk statements (R)	36/37/38
Signal word	Danger
GHS pictogram	GHS06,GHS09
Hazard symbols	Xi,T,C
hazard_note	Irritant
Safety statements (S)	26-36
Hazard class	8Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
Storage class	6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Packing group	III
Target organs	Respiratory system
GHS hazard statements	H301-H315-H319-H335-H410

Applications & Uses

Uses

4-Bromothiophenol is a reagent used in the synthesis of indolyl-3-ehtanone-α-thioethers which act as non-toxic antimalrial agents. These compounds show anti-malarial activity, with no toxicity to a HeLa cell line.