4-Bromothiophenol (HCID 66049)

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 properties

XLogP: 3.2
Topological polar surface area: 1 Å²
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: FTBCOQFMQSTCQQ-UHFFFAOYSA-N
SMILES: Sc1ccc(Br)cc1
CAS DataBase Reference: 106 · 106-53-6(CAS DataBase Reference)
FDA UNII: 3 WUO03X17 · P3WUO03X17
NIST Chemistry Reference: 4 · Benzenethiol, 4-bromo-(106-53-6)
EPA Substance Registry System: 4 · Benzenethiol, 4-bromo- (106-53-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS09
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335-H410
Precautionary statements: 261 · P261-P264-P273-P301+P310-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,T,C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2923 · 2923
WGK Germany: 3 · 3
F: 10 · 10-13-23
Hazard Note: Irritant
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29309070 · 29309070
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralAquatic · Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

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: III
target organs: Respiratory system
Hazard statements: H301-H315-H319-H335-H410
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P273-P301+P310-P302+P352-P305+P351+P338

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

1-BROMO-4-(METHYLSULPHONYL)-2-NITROBENZENE 1-(5-BROMO-1-BENZOTHIEN-3-YL)ETHANONE 4H-AMINO-6-BROMO-2,3-DIHYDROTHIOCHROMEN-1,1-DIOXIDE 5-Bromobenzo[c]thiophene 4-(Methylthio)phenylboronic acid (5-BROMO-3-BENZO[B]THIENYL)METHANOL 1-BENZOTHIOPHENE-5-CARBONITRILE 1-BENZOTHIOPHENE-5-CARBOXYLIC ACID 6-bromo-2,3-dihydrothiochromen-1,1-dioxide-4-one BENZO[B]THIOPHEN-5-YL-5-BORONIC ACID 5-BROMOBENZO[B]THIOPHENE-3-CARBOXYLIC ACID 4-Hydroxy-6-bromo-2,3-dihydrothiochromen-1,1-dioxide

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海泰矶林实业有限公司02150630626 17717886015 · [email protected]

Syntechem Co.,Ltd[email protected]

Related reactions

240 records

New reaction record

HRID 36363As reactantuspto-grants-1995_05

HRID 36364As reactantuspto-grants-1995_05

HRID 70581As reactantuspto-grants-2014_09

HRID 78730As reactantuspto-grants-2014_09

HRID 92100As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 98468As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 110765As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 129607As reactantuspto-grants-1995_11

Linked notes

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Basic information