기본 정보
- 표준 SMILES
S=c1[nH]c2ccccc2[nH]1- InChIKey
YHMYGUUIMTVXNW-UHFFFAOYSA-N- 분자식
- C7H6N2S
- 평균 분자량
- 150.2 g/mol
- 단동위원소 질량
- 150.02516919
개요
2-mercaptobenzimidazole appears as white to yellow crystals or cream colored powder. Slight odor. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 2-Mercaptobenzimidazole
- IUPAC
- 1,3-dihydrobenzimidazole-2-thione
- 현지명
- 2-메르캅토 벤즈이미다졸
- 영어명
- 2-Mercaptobenzimidazole
- 분자식
- C7H6N2S
- 분자량
- 150.2
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 56.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 142
실험 및 물리화학적 성질
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)
물리화학적 성질
- 녹는점
- 300 · 300-304 °C (lit.)
- 끓는 점
- 270.6 · 270.6±23.0 °C(Predicted)
- 밀도
- 1.42 · 1.42
- 증기압
- 0 · 0-0.001Pa at 25℃
- 굴절률
- 1.55 · 1.5500 (estimate)
- 인화점
- 250 °C · >250°C
- 저장 조건
- 2 · 2-8°C
- 용해도
- 0.3 g/L · 0.3g/L
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 10.24 · 10.24±0.10(Predicted)
- 색상
- 흰색에서 베이지색
- 수용성
- 23.5 · 23.5&C에서 <0.1g/100mL
- Merck
- 14 · 14,1082
- BRN
- 119867 · 119867
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- 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℃
- NIST
- 2 · 2-Mercaptobenzimidazole(583-39-1)
- EPA
- 2 · 2-Mercaptobenzimidazole (583-39-1)
화학적 성질
yellow or white crystals
안전 및 규제
GHS 분류
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.
유해성 정보
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.
안전 및 보호
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)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DE1050000
- ridadr
- UN 2811 6.1/PG 3
- 독성
- LD50 orally in Rabbit: 300 mg/kg
- HS 번호
- 29339910
- risk_code
- 20/21/22-36/37/38-22
- hazard_code
- Xn
- safety_code
- 26-36-24/25
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-10607
- 자연 발화 온도
- 480 °C
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 3Skin Sens. 1ASTOT RE 2
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
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
응용 분야
용도2-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.
일반 설명White to yellow crystals or cream colored powder. Slight odor.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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