N,N'-ジシクロヘキシルチオ尿素

Dicyclohexylthiourea

HCID 727200CAS 1212-29-9

基本情報

標準SMILES
S=C(NC1CCCCC1)NC1CCCCC1
InChIKey
KAJICSGLHKRDLN-UHFFFAOYSA-N
分子式
C13H24N2S
平均分子量
240.41 g/mol
単同位体質量
240.16601995

名称と識別子

優先名称
Dicyclohexylthiourea
IUPAC
1,3-dicyclohexylthiourea
現地名
N,N'-ジシクロヘキシルチオ尿素
英語名
1,3-Dicyclohexylthiourea
分子式
C13H24N2S
分子量
240.41

名称と別名

1212-29-9N,N'-DICYCLOHEXYLTHIOUREA1,3-Dicyclohexyl-2-thiourea1,3-Bis(cyclohexyl)thioureaSym-dicyclohexythioureasym-DicyclohexylthioureaDicyclohexyl thioureaNCI-C04524DicyclohexylthioureaN,N'-DicyclohexylthiocarbamideUrea, 1,3-dicyclohexyl-2-thio-DTXSID9020451
名称をさらに表示
N,N'-ジシクロヘキシルチオ尿素1,3-ジ(シクロヘキシル)チオ尿素N,N-ジシクロヘキシルチオ尿素1,1-ジシクロヘキシルチオ尿素1,3-ジシクロヘキシルチオ尿素ジシクロヘキシルチオウレアジシクロヘキシルチオ尿素N,N’-ジシクロヘキシルチオ尿素1,3-ジシクロヘキシル-2-チオ尿素ジシクロヘキシルチオカルバミドN,N′-ジシクロヘキシルチオ尿素DICYCLOHEXYLUREAN,N'-DiethylthloureaN,N'-DieyclohexthioureaN,N-DICYCLOHEXYLTHIOUREA1,1-Dicyclohexylthiourea
854CTM0T34NSC-33443DTXCID70451RefChem:160994214-920-71,3-DicyclohexylthioureaThiourea, N,N'-dicyclohexyl-N,N'-Dicyclohexyl-2-thiourea

データベース識別子

CAS
1212-29-9
PubChem CID
727200
DTXSID
DTXSID9020451
ChEMBL
CHEMBL1606127
UNII
854CTM0T34
EC Number
214-920-7
Nikkaji
J60.489E

物性

構造計算による物性

XLogP
3.6
極性表面積
56.2 Ų
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
2
重原子数
16

実験および物理化学的性質

Solubilityless than 0.1 mg/mL at 70 °F (NTP, 1992)
DecompositionWhen heated to decomposition it emits very toxic fumes.
Vapor Pressure0.0000221 [mmHg]
Physical Description · 2 件

N,n'-dicyclohexylthiourea appears as white crystals. (NTP, 1992)

White solid; [CAMEO] White odorless crystalline powder; [Alfa Aesar MSDS]

Collision Cross Section · 1 件

162.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9020451];165.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9020451];163.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID9020451]

物理化学的性質

融点
33 °C · 33 °C
沸点
345.3 · 345.3±25.0 °C(Predicted)
比重(密度)
1.0285 · 1.0285 (rough estimate)
屈折率
1.57 · 1.5700 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
外見
powder to crystal

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral];H413 (86.4%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 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.

危険有害性情報

DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits very toxic fumes. (NTP, 1992)
Hazards SummaryNo evidence of carcinogenicity in rats or mice; [NTP] May cause irritation; [Alfa Aesar MSDS]
Reactive GroupAmides and Imides
Special ReportsDHEW/NCI; Bioassay of N,N'-Dicyclohexylthiourea for Possible Carcinogenicity (1978) Technical Rpt Series No. 56 DHEW Pub No. (NIH) 78-1362

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere, and store it at refrigerated temperatures. (NTP, 1992)

Isolation and Evacuation · 1 件

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

毒性情報

Ongoing Test Status · 1 件

The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=1212-29-9]

Human Toxicity Excerpts · 1 件

In the manufacture of rubber, irritant contact dermatitis may occur from a variety of acids, alkalies, detergents, and solvents used in the process. Allergic contact dermatitis occurs not infrequently and is almost always due to an organic accelerator or antioxidant. While the list of potential sensitizing accelerators and antioxidants is enormous, common allergens include ... thioureas. /Thioureas/

Carcinogen Classification · 6 件

N,N'-Dicyclo-hexylthiourea

TR-056: Bioassay of N,N'-Dicyclohexylthiourea for Possible Carcinogenicity (CASRN 1212-29-9) (1978 )

01/18/78

No Evidence

No Evidence

No Evidence

Non-Human Toxicity Excerpts · 2 件

MICE & RATS 25,000 OR 50,000 PPM IN FEED FOR 109 WK. INCR HYPERPLASIA OF FOLLICULAR CELLS OF THYROID WAS ASSOC WITH CMPD. UNDER CONDITIONS OF THIS BIOASSAY HOWEVER IT WAS NOT CARCINOGENIC.

N,N-Dicyclohexylthiourea was evaluated for its mutagenic potential in the L5178Y TK+/TK- mouse lymphoma forward mutation assay using established procedures. Two experiments were conducted without metabolic activation. The dose levels tested in these experiments ranged from 0-150 ug/ml. Significant mutagenic responses were obtained in both experiments, and the lowest effective dose tested was 75 ug/ml.

National Toxicology Program Studies · 1 件

Groups of 50 Fischer 344 rats and 50 B6C3F1 mice of each sex were administered N,N'-dichlohexylthiourea /in feed/ at one of two doses, either 25,000 or 50,000 ppm, for 109 weeks for rats or 104 weeks for mice. Matched controls consisted of 50 untreated rats or 50 untreated mice of each sex. An increase in proliferative lesions of the follicular cells of the thyroid was associated with the administration of N,N'-dicyclohexylthiourea in both Fischer 344 rats and B6C3F1 mice. However, because statistical significance was not achieved and because thyroid tumors are not rare spontaneous lesions in these strains of animals and occur with a variable incidence, it is concluded that under the conditions of this bioassay N,N'-dicyclohexylthiourea was not demonstrated to be carcinogenic in either species.

Non-Human Toxicity ValuesLD50 Rat oral 500 mg/kg

安全データ

tsca
TSCA listed
rtecs
YS9300000
ridadr
2811
hs_code
2930.90.9250
risk_code
22
化審法
(3)-2497

化学と産業

用途と製造

Uses · 3 件

Used as a biocide in cutting fluids and an intermediate for dicyclohexylcarbodiimide; [HSDB] Also used as reagent for synthesis of peptide and phosphodiester internucleotide bonds; [NTP]

Metal Machining [Category: Heat or Machine]

CHEM INT FOR DICYCLOHEXYLCARBODIIMIDE (NO EVIDENCE OF CURRENT USE)

U.S. Production · 2 件

(1977) NOT PRODUCED COMMERCIALLY IN USA

(1979) NOT PRODUCED COMMERCIALLY IN USA

General Manufacturing Information · 2 件

Thiourea, N,N'-dicyclohexyl-: INACTIVE

BIOCIDAL ADDITIVE FOR CUTTING FLUIDS.

応用分野 · 3 件

使用1,3-Dicyclohexylthiourea is used in the evaluation of its sensitivity, specificity and relative predictivity of battery of three in vitro genotoxicity tests to discriminate rodent carcinogens and non-carcinogens.

一般的な説明White crystals.

用途縮合剤であるN,N'-ジシクロヘキシルカルボジイミド(DCC)の原料

調製方法

合成方法(Synthetic Communications, 2009, 39, 2093)(Synthetic Communications, 2006, 36, 1787)

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

関連反応

11 件

関連ノート

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