基本情報
- 標準SMILES
S=c1[nH]c2ccccc2[nH]1- InChIKey
YHMYGUUIMTVXNW-UHFFFAOYSA-N- 分子式
- C7H6N2S
- 平均分子量
- 150.2 g/mol
- 単同位体質量
- 150.02516919
概要
2-mercaptobenzimidazole appears as white to yellow crystals or cream colored powder. Slight odor. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Mercaptobenzimidazole
- IUPAC
- 1,3-dihydrobenzimidazole-2-thione
- 現地名
- 2-メルカプトベンゾイミダゾール
- 英語名
- 2-Mercaptobenzimidazole
- 分子式
- C7H6N2S
- 分子量
- 150.2
名称と別名
名称をさらに表示
データベース識別子
- CAS
583-39-1- PubChem CID
- 707035
- DTXSID
DTXSID9025536- ChEMBL
CHEMBL70141- ChEBI
CHEBI:228724- UNII
- 619CVM6HOK
- EC Number
- 209-502-6
- Nikkaji
- J1.632B、J3.800.039J
物性
構造計算による物性
- XLogP
- 1.7
- 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
- 0
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 142
実験および物理化学的性質
Solubility
less than 1 mg/mL at 74.3 °F (NTP, 1992)
>22.5 [ug/mL] (The mean of the results at pH 7.4)
Vapor Pressure
30.2 mmHg at 142 °F (NTP, 1992)
0.00000466 [mmHg]
Physical Description
2-mercaptobenzimidazole appears as white to yellow crystals or cream colored powder. Slight odor. (NTP, 1992)
CBI
Glistening solid; [Merck Index] White to yellow or cream solid with a mild odor; [CAMEO] Beige crystalline solid; [Sigma-Aldrich MSDS]
Ionization Efficiency
Positive
1.49
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
物理化学的性質
- 融点
- 300 · 300-304 °C (lit.)
- 沸点
- 270.6 · 270.6±23.0 °C(Predicted)
- 比重(密度)
- 1.42 · 1.42
- 蒸気圧
- 0 · 0-0.001Pa at 25℃
- 屈折率
- 1.55 · 1.5500 (estimate)
- 闪点
- 250 °C · >250°C
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 0.3 g/l · 0.3g/l
- 外見
- 粉
- 酸解離定数(Pka)
- 10.24 · 10.24±0.10(Predicted)
- 色
- 白からベージュ
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 23.5 ºC
- Merck
- 14 · 14,1082
- BRN
- 119867 · 119867
- 安定性
- 安定。強力な酸化剤とは相容れない。
- InChI
- 1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
- InChIKey
- YHMYGUUIMTVXNW-UHFFFAOYSA-N
- SMILES
- S=C1Nc2ccccc2N1
- LogP
- 0.88 · 0.88-1.66 at 20-25℃
- CAS データベース
- 583 · 583-39-1(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Mercaptobenzimidazole(583-39-1)
- EPAの化学物質情報
- 2 · 2-Mercaptobenzimidazole (583-39-1)
化学的性質
化学的特性yellow or white crystals
安全と法規制
GHS分類
GHS Classification
Danger
H301 (80.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 279 reports by companies from 30 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 2H-Benzimidazole-2-thione, 1,3-dihydro-
2H-Benzimidazole-2-thione, 1,3-dihydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2H-Benzimidazole-2-thione, 1,3-dihydro- 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: 01-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10415
2-Mercaptobenzimidazole: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A mild skin and eye irritant; Causes somnolence, ataxia, coma, changes in liver weight, and evidence of thyroid hypofunction in acute oral studies of rats; Causes changes in thymus and thyroid weights and changes in erythrocyte count in 13-week intermittent inhalation studies of rats; [RTECS] A skin and strong eye irritant; Toxic by ingestion; Harmful by inhalation and skin absorption; [Sigma-Aldrich MSDS] See Benzimidazole.
Reactivity Profile
An organosulfide and an amine. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
安全と保護具
First Aid
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.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone 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.
Personal Protective Equipment (PPE)
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)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DE1050000
- ridadr
- UN 2811 6.1/PG 3
- 毒性
- LD50 orally in Rabbit: 300 mg/kg
- hs_code
- 29339910
- risk_code
- 20/21/22-36/37/38-22
- 化審法
- (5)-472, (5)-474
- hazard_code
- Xn
- safety_code
- 26-36-24/25
- hazard_class
- 6.1
- packing_group
- III
- 自然発火温度
- 480 °C
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 3Skin Sens. 1ASTOT RE 2
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
用途と製造
Uses
Purine synthesis antimetabolite. [ChemIDplus] Used as an intermediate, in rubber product manufacturing, and electroplating, [ExPub: ECHA REACH Registrations]
Electroplating [Category: Plate]
General Manufacturing Information
Plastics Product Manufacturing
2H-Benzimidazole-2-thione, 1,3-dihydro-: ACTIVE
応用分野
用途有機ゴム老化防止剤。
使用2-Mercaptobenzimidazole is used as an antidegradant. It is utilized for protecting rubber from oxidation. It is also employed as an intermediate in the preparation of rabeprazole. Further, it finds application in anti-leprosy drugs in medicine. In addition to this, it is used as a copper plating brightener.
一般的な説明White to yellow crystals or cream colored powder. Slight odor.
調製方法
純化方法Crystallise it from aqueous EtOH, AcOH or aqueous ammonia. It complexes with many metals. [Brown J Chem Soc 1976 1958, Beilstein 24 II 65, 24 III/IV 287.]
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