2,5-Dichlorobenzenethiol (HCID 79965)

Names & identifiers

Preferred name: 2,5-Dichlorobenzenethiol
IUPAC: 2,5-dichlorobenzenethiol
English name: 2,5-DICHLOROTHIOPHENOL
Molecular formula: C6H4Cl2S
Molecular weight: 179.07

Names & synonyms

2,5-Dichlorobenzenethiol2,5-DichlorothiophenolBenzenethiol, 2,5-dichloro-EINECS 227-486-9NSC 49350DTXSID6064034RefChem:82807DTXCID3042425227-486-9QIULLHZMZMGGFH-UHFFFAOYSA-N5858-18-42,5-dichlorobenzene-1-thiol

Show more names

Dichlorobenzenthiol,97%2,5-Dichlorobenzenthiol2,5-dichloro-benzenethio2,5-Dichloro Thipphenole2,5-Dichlorothiophenol,98%2,5-Dichlorothiophenol 98%

2,5-Dichloro thiophenolThiophenol, 2,5-dichloro-MFCD00004831Thiophenol,5-dichloro-NSC49350NSC-493502,5-Dichlorobenzenethiol, 98%AKOS001387664

Database identifiers

CAS: 5858-18-4
PubChem CID: 79965
DTXSID: DTXSID6064034
UNII: X728LGW6N4
EC Number: 227-486-9
Nikkaji: J28.457B

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: 22 · 22-25°C
Boiling point: 112 · 112-116 °C/50 mmHg (lit.)
Density: 1.3905 · 1.3905 (estimate)
refractive index: 1.62 · 1.62
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to lump to clear liquid
pka: 5.12 · 5.12±0.48(Predicted)
color: White or Colorless to Light yellow
Sensitive: Stench
BRN: 2042866 · 2042866
InChI: 1S/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChIKey: QIULLHZMZMGGFH-UHFFFAOYSA-N
SMILES: Sc1cc(Cl)ccc1Cl
CAS DataBase Reference: 5858 · 5858-18-4(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Benzenethiol, 2,5-dichloro-(5858-18-4)
EPA Substance Registry System: 2 · Benzenethiol, 2,5-dichloro- (5858-18-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302+H312+H332-H302
Precautionary statements: 261 · P261-P305+P351+P338-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280h
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
RIDADR: 2810 · UN 2810 6.1/PG 3
WGK Germany: 3 · 3
Hazard Note: Harmful/Stench
TSCA: TSCA listed
HazardClass: IRRITANT, STENCH
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 2 Skin · Eye 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

Warning

H302 (14.6%): 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 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 (14.6%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful/Stench
safety_code: 26-37/39
hazard_class: IRRITANT, STENCH
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: H315-H319-H335-H302+H312+H332-H302
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: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280h

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenethiol, 2,5-dichloro-: ACTIVE

Applications

Uses2,5-Dichlorobenzenethiol may be used in the synthesis of radiolabeled alkyl aryl ethers and sulphides via phase transfer catalysis and chlorinated biphenyl methylsulfonyl metabolites.