2,3-Dichlorobenzenethiol

HCID 140202

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 17231-95-7
Standard SMILES: Sc1cccc(Cl)c1Cl
InChIKey: QGRKONUHHGBHRB-UHFFFAOYSA-N
Molecular formula: C6H4Cl2S
Average molar mass: 179.07 g/mol
Monoisotopic mass: 177.94107649

Names & identifiers

Preferred name: 2,3-Dichlorobenzenethiol
IUPAC: 2,3-dichlorobenzenethiol
English name: 2,3-DICHLOROTHIOPHENOL
Molecular formula: C6H4Cl2S
Molecular weight: 179.07

Names & synonyms

2,3-Dichlorothiophenol17231-95-72,3-Dichlorobenzenethiol43G4NGA9ANQGRKONUHHGBHRB-UHFFFAOYSA-DTXSID70169254BENZENETHIOL, 2,3-DICHLORO-RefChem:81606DTXCID3091745605-631-0InChI=1/C6H4Cl2S/c7-4-2-1-3-5(9)6(4)8/h1-3,9HQGRKONUHHGBHRB-UHFFFAOYSA-N

Show more names

2,3-Dichlorothiophenole2,3-dichlorobenzenethiolate2,3-Dichlorobenzenethiol >2,3-DICHLOROBENZENETHIOL 99+%2,3-Dichlorobenzene-1-thiol , 97+%2,3-DICHLOROTHIOPHENOL / 2,3-DICHLOROBENZENETHIOL

2,3-dichlorobenzene-1-thiolMFCD00041420dichlorothiophenol2,3-dichloro-thiophenolUNII-43G4NGA9ANBenzenethiol, dichloro-2,3-dichloro thiophenol2,3-Dichiorothiophen

Database identifiers

CAS: 17231-95-7
PubChem CID: 140202
DTXSID: DTXSID70169254
UNII: 43G4NGA9AN
EC Number: 605-631-0
Nikkaji: J208.435J

Properties

Computed structural properties

XLogP: 3.7
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: 54.4 · 54.4-60.1 °C
Boiling point: 96 · 96-98 °C (0.5 mmHg)
Density: 1.3905 · 1.3905 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
form: solid
pka: 5.12 · 5.12±0.48(Predicted)
color: White to Light yellow to Light orange
Sensitive: Stench
BRN: 2043616 · 2043616
CAS DataBase Reference: 17231 · 17231-95-7(CAS DataBase Reference)
FDA UNII: 43 G4NGA9AN · 43G4NGA9AN
NIST Chemistry Reference: 2 · 2,3-Dichlorobenzenethiol(17231-95-7)
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H319-H335-H302-H318
Precautionary statements: 264 · P264-P270-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P280-P305+P351+P338-P280h
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-41-36/37/38
Safety Statements: 26 · 26-36/39-37/39
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
Hazard Note: Irritant/Stench
HazardClass: IRRITANT, STENCH
PackingGroup: III
HS Code: 29309090 · 29309090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.8%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

wgk: 3
ridadr: 2811
hs_code: 29309090
risk_code: 22-41-36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn,Xi
hazard_note: Irritant/Stench
safety_code: 26-36/39-37/39
hazard_class: IRRITANT, STENCH
packing_group: III
Hazard statements: H315-H319-H335-H302-H318
Precautionary statements: P264-P270-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P280-P305+P351+P338-P280h