CAS 17231-94-6 3,5-Dichlorobenzenethiol (HCID 2736096)

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Basic information

CAS: 17231-94-6
Standard SMILES: Sc1cc(Cl)cc(Cl)c1
InChIKey: WRXIPCQPHZMXOO-UHFFFAOYSA-N
Molecular formula: C6H4Cl2S
Average molar mass: 179.07 g/mol
Monoisotopic mass: 177.94107649

Names & identifiers

Preferred name: 3,5-Dichlorobenzenethiol
IUPAC: 3,5-dichlorobenzenethiol
English name: 3,5-Dichlorothiophenol
Molecular formula: C6H4Cl2S
Molecular weight: 179.07

Names & synonyms

3,5-Dichlorobenzenethiol17231-94-63,5-dichlorobenzene-1-thiolDTXSID40371125RefChem:486755DTXCID60322159625-133-73,5-Dichlorothiophenol3,5-Dichloro thiophenolMFCD00041423Benzenethiol, 3,5-dichloro-3,5-dichloro-thiophenol

Show more names

Dichlorobenzenthiol3,5-DICHLOROTHIOPHEN3,5-Dichlorobenzenthiol3,5-Dichlorothiophenole3,5-Dichlorobenzenethiol>high quality 3,5-DICHLOROTHIOPHENOL

3,5-dichloro-benzenethiolSCHEMBL441794SCHEMBL18042223,5-Dichlorobenzenethiol, 97%SAA23194SBB058939STL497387AKOS005254598

Database identifiers

CAS: 17231-94-6
PubChem CID: 2736096
DTXSID: DTXSID40371125
EC Number: 625-133-7
Nikkaji: J208.437F

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: 87.1

Physicochemical properties

Melting point: 62 · 62-65 °C(lit.)
Boiling point: 270 · 270-272°C
Density: 1.421 · 1.421±0.06 g/cm3(Predicted)
Flash point: 270 · 270-272°C
storage temp.: 2 · 2-8°C, stored under nitrogen
form: Crystalline Powder or Solid
pka: 5.07 · 5.07±0.11(Predicted)
color: White to yellow
Sensitive: Stench
BRN: 2041184 · 2041184
CAS DataBase Reference: 17231 · 17231-94-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P280h

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (15.2%)

Safety data

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 26-36
hazard_class: IRRITANT, STENCH
packing_group: II
Hazard statements: H302-H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P305+P351+P338-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P280h