4-Bromothiophenol
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Basic information
- CAS
106-53-6- Standard SMILES
Sc1ccc(Br)cc1- InChIKey
FTBCOQFMQSTCQQ-UHFFFAOYSA-N- Molecular formula
- C6H5BrS
- Average molar mass
- 189.07 g/mol
- Monoisotopic mass
- 187.92953326
Names & identifiers
- Preferred name
- 4-Bromothiophenol
- IUPAC
- 4-bromobenzenethiol
- English name
- 4-Bromothiophenol
- Molecular formula
- C6H5BrS
- Molecular weight
- 189.07
Names & synonyms
4-Bromothiophenol4-Bromobenzenethiol106-53-6p-Bromobenzenethiolp-BromothiophenolBenzenethiol, 4-bromo-p-Bromophenyl thiolBenzenethiol, p-bromo-P3WUO03X17NSC-32018NSC-229563DTXSID8059340
Show more names
4-Bromophenylthiol4-bromo-benzenethio4-Bromothiophenol 97%4-Bromothiophenol,98%4-Bromothiophenol,95%
RefChem:98227DTXCID5032995203-407-34-bromobenzene-1-thiolMFCD000048454-Bromo-benzenethiol4-bromo thiophenolUNII-P3WUO03X17
Database identifiers
- CAS
106-53-6- PubChem CID
- 66049
- DTXSID
DTXSID8059340- ChEMBL
CHEMBL278240- UNII
- P3WUO03X17
- EC Number
- 203-407-3
- Nikkaji
- J365D
Properties
Computed structural propertiesFilling in
- XLogP
- 3.2
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 66.9
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Melting point
- 73 · 73-76 °C (lit.)
- Boiling point
- 239 °C · 239 °C (lit.)
- Density
- 1.526 · 1.5260
- Flash point
- 239 °C · 239°C
- storage temp.
- Inert atmosphere,Room Temperature
- Water Solubility
- Slightly soluble in water
- pka
- 6.08 · 6.08±0.10(Predicted)
- form
- Crystals or Crystalline Powder
- color
- White to beige
- Sensitive
- Air Sensitive
- BRN
- 507031 · 507031
- InChI
- 1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
- InChIKey
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (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 information
Hazard Classes and CategoriesAcute Tox. 3 (16%)
Safety data
- F
- 10-13-23
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2923
- hs_code
- 29309070
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- hazard_code
- Xi,T,C
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- 8
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenethiol, 4-bromo-: ACTIVE
Applications
Uses4-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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
240 records
Compound notes
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