3-(Hydroxymethyl)-1lambda6-thiolane-1,1-dione

HCID 3694463

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Basic information

CAS: 17236-20-3
Standard SMILES: O=S1(=O)CCC(CO)C1
InChIKey: PJKMZHYNDJRIHG-UHFFFAOYSA-N
Molecular formula: C5H10O3S
Average molar mass: 150.2 g/mol
Monoisotopic mass: 150.03506535

Names & identifiers

Preferred name: 3-(Hydroxymethyl)-1lambda6-thiolane-1,1-dione
IUPAC: (1,1-dioxothiolan-3-yl)methanol
English name: 3-Methyl pyrlidine
Molecular formula: C5H10O3S
Molecular weight: 150.2

Names & synonyms

17236-20-33-(hydroxymethyl)-1lambda6-thiolane-1,1-dioneRefChem:495276818-126-73-Methyl pyrlidine3-(hydroxymethyl)tetrahydrothiophene 1,1-dioxide(1,1-dioxidotetrahydro-3-thienyl)methanol(1,1-dioxothiolan-3-yl)methanolMFCD030380323-Methylpyrlidine(1,1-Dioxo-tetrahydrothiophen-3-yl)methanol3-Thiophenemethanol, tetrahydro-, 1,1-dioxide

Show more names

3-(hydroxymethyl)-1-thiolane-1,1-dione3-Thiophenemethanol, tetrahydro-, 1,1-dioxide (8CI, 9CI, ACI)

SCHEMBL283856PJKMZHYNDJRIHG-UHFFFAOYSA-NSAA236203-(hydroxymethyl)thiolane-1,1-dioneAKOS002275036AKOS016047287AT13046BS-37386

Database identifiers

CAS: 17236-20-3
PubChem CID: 3694463
EC Number: 818-126-7

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 177

Physicochemical properties

Boiling point: 372.6 · 372.6±15.0 °C(Predicted)
Density: 1.319 · 1.319±0.06 g/cm3(Predicted)
pka: 14.38 · 14.38±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H302
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 4 reports by companies from 3 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%)；Skin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；STOT SE 3 (75%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335-H302
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501