CAS 109-46-6 N,N'-Dibutylthiourea (HCID 2723622)

部分構造検索類似構造を探す

基本情報

CAS: 109-46-6
標準SMILES: CCCCNC(=S)NCCCC
InChIKey: KFFQABQEJATQAT-UHFFFAOYSA-N
分子式: C9H20N2S
平均分子量: 188.34 g/mol
単同位体質量: 188.13471964

概要

N,N'-dibutylthiourea is thiourea in which each nitrogen carries a butyl substituent. It has a role as an allergen.

名称と識別子

優先名称: N,N'-Dibutylthiourea
IUPAC: 1,3-dibutylthiourea
現地名: 1,3-ジブチルチオ尿素
英語名: 1,3-Dibutyl-2-thiourea
分子式: C9H20N2S
分子量: 188.33

名称と別名

1,3-Dibutyl-2-thiourea109-46-6N,N'-DIBUTYLTHIOUREAPennzone BThiourea, N,N'-dibutyl-1,3-Di-N-butyl-2-thioureaThiate UDibutylthioureaDTXSID8042187DBTUDTXCID60221873154M2Q6GD

名称をさらに表示

1,3-ジブチルチオ尿素ジ-n-ブチルチオ尿素N,N'-ジブチルチオ尿素ペンゾンペンゾーンBジブチルチオ尿素1,3-ジブチル-2-チオ尿素N,N'-ジ-N-ブチルチオ尿素N,N'-ジ-n-ブチルチオ尿素, 98%N,N′-ジブチルチオ尿素pennzonebusafek-2138Pennzone B 0685DinbutylthioureaDIBUTYL THIOUREA

NSC-3735CHEBI:138415RefChem:414280203-674-61,3-DibutylthioureaN,N'-di-n-ButylthioureaUSAF EK-2138Urea, 1,3-dibutyl-2-thio-

データベース識別子

CAS: 109-46-6
PubChem CID: 2723622
DTXSID: DTXSID8042187
ChEMBL: CHEMBL3183795

物性

構造計算による物性

XLogP: 2.8
極性表面積: 56.2 Å²
水素結合供与体数: 2
水素結合受容体数: 1
回転可能結合数: 6
重原子数: 12
形式電荷: 0
複雑度: 103

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Thiourea Compounds

SpringerMaterials PropertiesFusion temperature

LogP2.75

Vapor Pressure0.00238 [mmHg]

Physical Description · 2 件

Dry Powder

White crystalline powder; [Sovereign Chemical MSDS]

Collision Cross Section148.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8042187]

物理化学的性質

融点: 63 · 63-65 °C(lit.)
沸点: 122 °C · 122 °C / 14mmHg
比重(密度): 0.9893 · 0.9893 (rough estimate)
蒸気圧: 0.0032 hPa · 0.0032 hPa (25 °C)
屈折率: 1.55 · 1.5500 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: within almost transparency in Methanol

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 16.6% (55 of 332) of reports.

Danger

H302 (34.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P317, P319, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 332 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: Thiourea, N,N'-dibutyl-

Thiourea, N,N'-dibutyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Thiourea, N,N'-dibutyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26084

1,3-Dibutyl-2-thiourea: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause contact dermatitis. [ChemIDplus] An eye irritant; May cause skin sensitization; A skin sensitizer in guinea pigs with reported cases in humans; [Sovereign Chemical MSDS] See N,N'-Diethylthiourea.

Hazard Classes and CategoriesAcute Tox. 4 (34.9%)

毒性情報

Skin Symptoms · 1 件

Dialkyl Thiourea was selected as the 2009 American Contact Dermatitis Society Allergen of the Year, and the authors also state that Mixed Dialkyl Thioureas (MDTUs) are the 2009 Allergen of the Year. The neoprene-related cases of allergic contact dermatitis qre from rubber orthopedic braces, prostheses, splints, athletic shoes, rubber masks, swim gog gles, and wet suits.

化学と産業

用途と製造

Uses · 2 件

Used as a rubber substitute in products such as swimming goggles; [REPROTOX] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]

The authors of this 2020 publication note that Mixed Dialkyl Thioureas are commonly found in rubber, e.g., in neoprene, glues, textiles, and insecticides, and in the photocopying and photographic industries as antioxidants and fixatives.

U.S. Production2023: 20,107 lb

Industry UsesPolymerization promoter

Household ProductsInformation on 2 consumer products that contain 1,3-Dibutyl-2-thiourea in the following categories is provided:

General Manufacturing Information · 2 件

Rubber Product Manufacturing

Thiourea, N,N'-dibutyl-: ACTIVE

応用分野 · 3 件

用途加硫促進剤。

説明Dibutylthiourea is used in the vulcanization of rubber, in paints and glue removers as an anticorrosive, in phonecards as a component of the thermocoating sprayed over the optically read layer of the card. Crosssensitivity to other thiourea derivatives is possible.

使用Dibutyl thiourea is an accelerator for mercaptan-modified chloroprene rubber; activator for ethylene-propylene-diene terpolymers and natural rubber; antidegradant for natural rubber latex and thermoplastic styrene-butadiene rubber.