Basic information
- CAS
106-54-7- Standard SMILES
Sc1ccc(Cl)cc1- InChIKey
VZXOZSQDJJNBRC-UHFFFAOYSA-N- Molecular formula
- C6H5ClS
- Average molar mass
- 144.62 g/mol
- Monoisotopic mass
- 143.98004884
Names & identifiers
- Preferred name
- p-Chlorothiophenol
- IUPAC
- 4-chlorobenzenethiol
- English name
- 4-Chlorothiophenol
- Molecular formula
- C6H5ClS
- Molecular weight
- 144.62
Names & synonyms
4-Chlorothiophenol106-54-74-CHLOROBENZENETHIOLp-Chlorothiophenolp-ChlorobenzenethiolBenzenethiol, 4-chloro-p-ChlorthiofenolBenzenethiol, p-chloro-p-Chlorophenylmercaptanp-Mercaptochlorobenzene4-Chlorophenylmercaptan1-Chloro-4-mercaptobenzene
Show more names
4-ChloroPARA-CHLOROTHIOPHENOLNSC 229564orothiophenoL4-CHLOROTHIOPENOL4-chlorthiophenolAKOS BBS-00004252CHLOROTHIOPHENOL-4
Phenyl mercaptan, p-chloro-p-Chlorthiofenol [Czech]NSC 18714EINECS 203-408-94-chlorophenylthiolBRN 0605971AI3-180241O71UA6O72
Database identifiers
- CAS
106-54-7- PubChem CID
- 7815
- DTXSID
DTXSID3059341- ChEMBL
CHEMBL332901- UNII
- 1O71UA6O72
- EC Number
- 203-408-9
- Nikkaji
- J54.509K
Properties
Computed structural properties
- XLogP
- 3
- 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
LogP2.66
Physicochemical properties
- Melting point
- 49 · 49-51 °C(lit.)
- Boiling point
- 205 · 205-207 °C(lit.)
- Density
- 1.1911 · 1.1911
- refractive index
- 1.548 · 1.5480
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- methanol: soluble
- pka
- 1 · pK1:5.9 (25°C)
- form
- Crystalline Solid
- color
- White to almost white
- Water Solubility
- insoluble
- Sensitive
- Stench/Lachrymatory
- BRN
- 605971 · 605971
- InChI
- 1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H
- InChIKey
- VZXOZSQDJJNBRC-UHFFFAOYSA-N
- SMILES
- Sc1ccc(Cl)cc1
- CAS DataBase Reference
- 106 · 106-54-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 O71UA6O72 · 1O71UA6O72
- NIST Chemistry Reference
- 4 · Benzenethiol, 4-chloro-(106-54-7)
- EPA Substance Registry System
- 4 · Benzenethiol, 4-chloro- (106-54-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314
- Precautionary statements
- 501 · P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 22 · 22-34-36/37-20/21/22
- Safety Statements
- 26 · 26-36/37/39-45-27
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 1050000 · DC1050000
- F
- 9 · 9-13-23
- Hazard Note
- Corrosive/Lachrymatory/Stench
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 OralSkin · Acute Tox. 4 OralSkin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 1 Kg · 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (89.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 02-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21154
Hazard Classes and CategoriesAcute Tox. 4 (89.6%)
Safety data
- F
- 9-13-23
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DC1050000
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29309090
- risk_code
- 22-34-36/37-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- hazard_note
- Corrosive/Lachrymatory/Stench
- safety_code
- 26-36/37/39-45-27
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H302-H314
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralSkin Corr. 1B
- Precautionary statements
- P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenethiol, 4-chloro-: ACTIVE
Applications
UsesOil additives, agricultural chemicals, plasticizers, rubber chemical, dyes, wetting agents, and stabilizers.
Uses4-Chlorothiophenol was used to modify poly(vinyl chloride) and to synthesize poly(vinyl chloride) with halogen groups.
General Description4-Chlorothiophenol undergoes oxidative coupling catalyzed by iron(III)-tetra phenyl prophyrin to form disulfides.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
424 records
Compound notes
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