1,1-Propanedithiol

HCID 6428546

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基本情報

CAS: 88497-17-0
標準SMILES: CCC(S)S
InChIKey: NCNISYUOWMIOPI-UHFFFAOYSA-N
分子式: C3H8S2
平均分子量: 108.23 g/mol
単同位体質量: 108.0067426

名称と識別子

優先名称: 1,1-Propanedithiol
IUPAC: propane-1,1-dithiol

名称と別名

1,1-propanedithiol1,1-dimercaptopropaneWXB7P88MHJFema No. 4670UNII-WXB7P88MHJ88497-17-0DTXSID7010158231,1-Propane dithiolRefChem:71140DTXCID30374680801-683-5NCNISYUOWMIOPI-UHFFFAOYSA-N

名称をさらに表示

Propanedithiolpropane-1,1-dithiol1,a1-aPropanedithiol161994-06-5SCHEMBL302698SCHEMBL3866609SCHEMBL4223006SCHEMBL5484702

データベース識別子

CAS: 88497-17-0
PubChem CID: 6428546
DTXSID: DTXSID701015823
UNII: WXB7P88MHJ
EC Number: 801-683-5
Nikkaji: J1.405.824I

物性

構造計算による物性

XLogP: 1.9
極性表面積: 2 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 5
形式電荷: 0
複雑度: 18

実験および物理化学的性質

Density1.014-1.016

Solubility · 2 件

Very slightly soluble in water

Soluble (in ethanol)

Boiling Point137-138 °C

Refractive Index1.490-1.501

Physical DescriptionClear colourless to light yellow liquid; Savoury sulfurous cooked onion aroma

Kovats Retention Index839

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 11 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.