3,4-Dichlorobenzenethiol (HCID 79964)

Overview

reagent for in vitro detection of nitrosamines

Names & identifiers

Preferred name: 3,4-Dichlorobenzenethiol
IUPAC: 3,4-dichlorobenzenethiol
English name: 3,4-Dichlorothiophenol
Molecular formula: C6H4Cl2S
Molecular weight: 179.07

Names & synonyms

3,4-Dichlorothiophenol3,4-Dichlorobenzenethiol5858-17-3DTXSID80207292RefChem:91047DTXCID80129783227-485-31,2-Dichloro-4-benzenethiolBenzenethiol, 3,4-dichloro-3,4-Dichloro thiophenol3,4-dichlorobenzene-1-thiolMFCD00004840

Show more names

3,4-Dichloro3,4-DICHLOROTHIOPHEN3,4 Dichloro Thiophenole3,4-Dichlorothiophenol 98%3,4-Dichlorothiophenol,97%

EINECS 227-485-33,4dichloro-thiophenol3,4-dichloro-thiophenol3 ,4-dichlorobenzenethiol3.4-Dichlorobenzene thiol3,4-dichlorophenylmercaptanSCHEMBL364114SCHEMBL1145426

Database identifiers

CAS: 5858-17-3
PubChem CID: 79964
DTXSID: DTXSID80207292
EC Number: 227-485-3
Nikkaji: J208.402C

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 97.1

Physicochemical properties

Melting point: 21 °C · 21 °C
Boiling point: 119 · 119-120 °C10 mm Hg(lit.)
Density: 1.407 g/mL · 1.407 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.623(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 5.35 · 5.35±0.10(Predicted)
form: Liquid or Low Melting Solid
Specific Gravity: 1.407 · 1.407
color: Cloudy colorless to yellow or white to yellow
FreezingPoint: 19 to · 19.0 to 22.0 ℃
Sensitive: Stench
BRN: 2042869 · 2042869
InChI: 1S/C6H4Cl2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
InChIKey: HNJZDPKMMZXSKT-UHFFFAOYSA-N
SMILES: Sc1ccc(Cl)c(Cl)c1
CAS DataBase Reference: 5858 · 5858-17-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335-H319
Precautionary statements: 264 · P264-P270-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P280h-P261-P280-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,T,Xn
Risk Statements: 36 · 36/37/38-41-37/38-22
Safety Statements: 26 · 26-37/39
RIDADR: 2810 · UN 2810 6.1/PG 3
WGK Germany: 3 · 3
Hazard Note: Toxic/Stench
HazardClass: IRRITANT, STENCH
PackingGroup: II
HS Code: 29309090 · 29309090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.9%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2810 6.1/PG 3
hs_code: 29309090
risk_code: 36/37/38-41-37/38-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,T,Xn
hazard_note: Toxic/Stench
safety_code: 26-37/39
hazard_class: IRRITANT, STENCH
Storage Class: 10 - Combustible liquids
packing_group: II
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335-H319
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P270-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P280h-P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3,4-Dichlorobenzenethiol was employed as probe for detection of methylating agent production during exposure of N-nitrosodimethylamine to rat liver S-9 preparations. It was used as trapping agent for electrophiles produced in vitro or in vivo. It was used to develop surface-enhanced Raman sensor for detection of biowarfare agent and glucose.