4-Iodobenzene-1-thiol

HCID 656900

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Basic information

CAS: 52928-01-5
Standard SMILES: Sc1ccc(I)cc1
InChIKey: IKZUTVQEBGHQJA-UHFFFAOYSA-N
Molecular formula: C6H5IS
Average molar mass: 236.08 g/mol
Monoisotopic mass: 235.91567

Names & identifiers

Preferred name: 4-Iodobenzene-1-thiol
IUPAC: 4-iodobenzenethiol
English name: 4-iodobenzene-1-thiol
Molecular formula: C6H5IS
Molecular weight: 236.07

Names & synonyms

4-iodobenzene-1-thiolRefChem:524240821-453-84-iodobenzenethiol52928-01-54-iodothiophenolp-iodothiophenolMFCD016324424-iodo-benzenethiol4-IODO-BENZENETHIOL (WITH THE DIMMER IMPURITY)Benzenethiol, 4-iodo-SCHEMBL48310

Show more names

p-IodobenzenethiolIKZUTVQEBGHQJA-UHFFFAOYSA-N

SCHEMBL2092711SKL557DTXSID40349667CCA92801AS-83007SY225926DB-3323644-Iodo-benzenethiol (with the dimer impurity)

Database identifiers

CAS: 52928-01-5
PubChem CID: 656900
DTXSID: DTXSID40349667
EC Number: 821-453-8
Nikkaji: J1.432.315E

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 66

Physicochemical properties

Melting point: 85 °C · 85 °C(Solv: ethanol (64-17-5))
Boiling point: 252.1 · 252.1±23.0 °C(Predicted)
Density: 1.901 · 1.901±0.06 g/cm3(Predicted)
pka: 6.07 · 6.07±0.10(Predicted)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 312 · H312-H318-H332-H302
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P280-P305+P351+P338-P310-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Eye Dam. 1 (100%)；Acute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H312-H318-H332-H302
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P280-P305+P351+P338-P310-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501