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

개요

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

이름 및 식별자

우선 이름: N,N'-Dibutylthiourea
IUPAC: 1,3-dibutylthiourea
현지명: 디부틸티오요소
영어명: 1,3-Dibutyl-2-thiourea
분자식: C9H20N2S
분자량: 188.33

이름 및 동의어

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

이름 더 보기

1,3-디부틸티오요소1,3-디뷰틸티오요소디부틸티오요소1,3-디뷰틸티오요소pennzonebusafek-2138Pennzone B 0685DinbutylthioureaDIBUTYL THIOUREA

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

데이터베이스 식별자

CAS: 109-46-6
PubChem CID: 2723622
DTXSID: DTXSID8042187
ChEMBL: CHEMBL3183795
ChEBI: CHEBI:138415
UNII: 3154M2Q6GD
EC Number: 203-674-6
Nikkaji: J22.119H

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 56.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 1
회전 가능 결합 수: 6
무거운 원자 수: 12
형식 전하: 0
복잡도: 103

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Thiourea Compounds

SpringerMaterials PropertiesFusion temperature

LogP2.75

Vapor Pressure0.00238 [mmHg]

Physical Description · 2건

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]

물리화학적 성질

녹는점: 63 · 63-65 °C(lit.)
끓는 점: 122 °C · 122 °C / 14mmHg
밀도: 0.9893 · 0.9893 (rough estimate)
증기압: 0.0032 hPa · 0.0032 hPa (25 °C)
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: within almost transparency in Methanol
물리적 상태: powder to crystal
산도 계수 (pKa): 14.3 · 14.30±0.70(Predicted)
색상: 흰색에서 밝은 노란색
수소이온지수(pH): 6 · 6 (0.2g/l, H2O, 20℃)
수용성: 약간 용해됨
BRN: 507434 · 507434
InChI: 1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
InChIKey: KFFQABQEJATQAT-UHFFFAOYSA-N
SMILES: CCCCNC(=S)NCCCC
LogP: 2.75 · 2.75
NIST: Thiourea, n,n'-dibutyl-(109-46-6)
EPA: N,N'-Dibutylthiourea (109-46-6)

화학적 성질

white to light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 4건

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%)

독성 정보

Skin Symptoms · 1건

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.

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: YS8400000
독성: LD50 orally in Rabbit: 350 mg/kg
HS 번호: 29309070
risk_code: 22-20/21/22
hazard_code: Xn
safety_code: 36/37-36
위험 등급: IRRITANT
기존화학 물질: KE-09999
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Uses · 2건

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 · 2건

Rubber Product Manufacturing

Thiourea, N,N'-dibutyl-: ACTIVE

응용 분야 · 2건

개요Dibutylthiourea 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.

용도Dibutyl 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.