1-(o-クロロフェニル)チオ尿素

N-(2-Chlorophenyl)thiourea

HCID 737139

基本情報

CAS
5344-82-1
標準SMILES
NC(=S)Nc1ccccc1Cl
InChIKey
YZUKKTCDYSIWKJ-UHFFFAOYSA-N
分子式
C7H7ClN2S
平均分子量
186.66 g/mol
単同位体質量
186.0018469

概要

Thiourea, (2-chlorophenyl)- appears as needles or plates. Used as an herbicide. Not registered as a pesticide in the U.S. (EPA, 1998)

名称と識別子

優先名称
N-(2-Chlorophenyl)thiourea
IUPAC
(2-chlorophenyl)thiourea
現地名
1-(o-クロロフェニル)チオ尿素
英語名
1-(2-Chlorophenyl)-2-thiourea
分子式
C7H7ClN2S
分子量
186.66

名称と別名

1-(2-Chlorophenyl)-2-thiourea5344-82-11-(2-Chlorophenyl)thioureaN-(2-Chlorophenyl)thioureaThiourea, (2-chlorophenyl)-1-(o-Chlorophenyl)thiourea2-CHLOROPHENYLTHIOUREA(o-Chlorophenyl)thioureaUrea, 1-(o-chlorophenyl)-2-thio-2-Chlorophenyl thioureaRCRA waste no. P026RCRA waste number P026
名称をさらに表示
o-クロロフェニルチオ尿素1-(2-クロロフェニル)チオ尿素1-(o-クロロフェニル)チオ尿素1-(o-クロロフェニル)-2-チオ尿素1-(2-クロロフェニル)-2-チオ尿素TIMTEC-BB SBB003697rcrawastenumberp026(2-chlorophenyl)-thioureChlorpyrifos Impurity 58Chlorophenyl thiourea, 2-
NSC 1165Thiourea, 1-(2-chlorophenyl)HSDB 6041EINECS 226-291-6BRN 0776946NEP40W9Y41Thiourea, N-(2-chlorophenyl)-NSC-1165

データベース識別子

CAS
5344-82-1
PubChem CID
737139
DTXSID
DTXSID4063799
UNII
NEP40W9Y41
EC Number
226-291-6
Nikkaji
J30.224D

物性

構造計算による物性

XLogP
1.9
極性表面積
70.1 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
1
重原子数
11

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Thiourea Compounds
SpringerMaterials PropertiesFusion temperature
LogPEstimated log Kow of 1.20.
Color/FormNEEDLES OR PLATES
Solubility · 2 件

VERY SOL IN WATER; SLIGHTLY SOL IN AMMONIA

Sol in alcohol, benzene

Boiling Point323 °C @760 [mm Hg]

物理化学的性質

融点
144 · 144-149 °C
沸点
250 °C · 250°C (rough estimate)
比重(密度)
1.4179 · 1.4179 (rough estimate)
屈折率
1.61 · 1.6100 (estimate)
貯蔵温度
Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka)
12.34 · 12.34±0.70(Predicted)

化学的性質

化学的特性white crystals or powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (97.8%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
DOT LabelPoison
Fire HazardsWhen heated to decomposition it emits very toxic fumes of chlorides, nitrogen oxides, and sulfur oxides. (EPA, 1998)
Health HazardsHigh oral toxicity. (EPA, 1998)
Hazards SummaryMay be fatal by ingestion, inhalation, or skin absorption; [FAHAZMAT] May cause irritation; [Alfa Aesar MSDS]
Reactive GroupAmides and Imides

安全と保護具

Fire FightingExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
First AidNote: No information on specific clinical effects of exposure was available.
Nonfire Spill Response(Non-Specific -- Thiourea) Do not touch spilled material; stop leak if you can do it without risk.
Disposal Methods · 2 件

Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number P026, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.

A potential candidate for rotary kiln incineration at a temperature range of 820 to 1600 °C and residence times of seconds for liquids and gases, and hours for solids.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Protective Action Criteria (PAC) · 3 件

0.014 [mg/m3]

0.15 [mg/m3]

0.91 [mg/m3]

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: 2-Chlorophenylthiourea may undergo significant covalent bonding with humic materials in soil which would result in significant adsorption and a chemical conversion to a latent form. If bonding does not occur, significant leaching is possible. Direct photolysis on soil surfaces exposed to sunlight may be possible since 2-chlorophenylthiourea weakly absorbs sunlight. No data are available regarding biodegradation or other chemical degradation processes in soil. (SRC)

AQUATIC FATE: Aquatic volatilization and bioconcentration are not expected to be important with respect to 2-chlorophenylthiourea. 2-Chlorophenylthiourea may undergo significant covalent bonding with humic materials in natural water which would result in significant adsorption and a chemical conversion to a latent form. If bonding does not occur, sorption to humic material in suspended solids and sediments will not be important. Direct photolysis may be possible since 2-chlorophenylthiourea weakly absorbs sunlight. No data are available regarding biodegradation or other chemical degradation processes in water. (SRC)

ATMOSPHERIC FATE: When released to the atmosphere in the vapor-phase, 2- chlorophenylthiourea will degrade rapidly (estimated half-life of 4.3 hr) by reaction with photochemically produced hydroxyl radicals. However, the vapor pressure of 2-chlorophenylthiourea may be low enough to permit a significant fraction of the 2-chlorophenylthiourea released to air to exist in the adsorbed-particulate phase rather than in the vapor-phase. Physical removal from the atmosphere may be possible via wet and dry deposition. (SRC)

Soil Adsorption/Mobility · 1 件

Based on an estimated log Kow of 1.20(1), the Koc for 2-chlorophenylthiourea can be estimated to range from 11-107 using various regression-derived equations(2,SRC); these Koc estimations indicate high to very high soil mobility(3). Although high soil mobility can be predicted from the log Kow value, 2-chlorophenylthiourea may undergo significant adsorption in soil due to a covalent bonding with humic materials(SRC). Secondary amines (such as N-methylaniline) have been observed to undergo covalent bonding with humates(4) an initial rapid (and reversible) bonding phase is followed by a slow reaction (that is not readily reversible) in which the amine compound is chemically altered to yield an amino-substituted quinone(4). This covalent bonding process represents a mechanism in which aromatic amines may be converted to latent form in the biosphere(4).

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/

Artificial Pollution Sources2-Chlorophenylthiourea is not manufactured or used as end-product industrially in the USA(1).
Environmental BioconcentrationBased on an estimated log Kow of 1.20(1), the BCF for 2-chlorophenylthiourea can be estimated to be 4.8 from a recommended regression-derived equation(2,SRC). This indicates that environmental bioconcentration is not significant(SRC).
Volatilization from Water/Soil · 1 件

The Henry's Law Constant for 2-chlorophenylthiourea can be estimated to be less than 1X10-7 atm-cu m/mole at 25 °C using a structure activity relationship estimation method(1,SRC). A Henry's Law Constant of this magnitude indicates that a compound will not volatilize from water(2).

法規制情報

RCRA Requirements · 1 件

P026; As stipulated in 40 CFR 261.33, when 1-(o-chlorophenyl)thiourea, as a commercial chemical product or manufacturing chemical intermediate or an off-specification commercial chemical product or a manufacturing chemical intermediate, becomes a waste, it must be managed according to federal and/or state hazardous waste regulations. Also defined as a hazardous waste is any container or inner liner used to hold this waste or any residue, contaminated soil, water, or other debris resulting from the cleanup of a spill, into water or on dry land, of this waste. Generators of small quantities of this waste may qualify for partial exclusion from hazardous waste regulations (40 CFR 261.5(e)).

TSCA Requirements · 1 件

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Thiourea, (2-Chlorophenyl)- is included on this list.

CERCLA Reportable Quantities · 1 件

Persons in charge of vessels or facilities are required to notify the National Response Center (NRC) immediately, when there is a release of this designated hazardous substance, in an amount equal to or greater than its reportable quantity of 100 lb or 45.4 kg. The toll free number of the NRC is (800) 424-8802; In the Washington D.C. metropolitan area (202) 426-2675. The rule for determining when notification is required is stated in 40 CFR 302.4 (section IV. D.3.b).

安全データ

tsca
TSCA listed
rtecs
YS7100000
ridadr
2811
hs_code
29309090
risk_code
28-43-38
hazard_code
T+

化学と産業

用途と製造

Uses · 4 件

Not commercially manufactured or used in the US; [HSDB] Used as an herbicide; [CAMEO]

Not registered as a pesticide for use in the US; [CAMEO]

Farming (Pesticides) [Category: Industry]

2-Chlorophenylthiourea is not manufactured or used as end-product industrially in the USA.

General Manufacturing Information · 2 件

Thiourea, N-(2-chlorophenyl)-: ACTIVE

2-Chlorophenylthiourea is not manufactured or used as end-product industrially in the USA.

応用分野

一般的な説明Needles or plates. Used as an herbicide. Not registered as a pesticide in the U.S.

サプライヤー78 社

上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

関連反応

8 件

化合物ノート

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