5,6-ジメチルベンゾイミダゾール

5,6-Dimethylbenzimidazole

HCID 675

基本情報

CAS
582-60-5
標準SMILES
Cc1cc2nc[nH]c2cc1C
InChIKey
LJUQGASMPRMWIW-UHFFFAOYSA-N
分子式
C9H10N2
平均分子量
146.19 g/mol
単同位体質量
146.08439833

名称と識別子

優先名称
5,6-Dimethylbenzimidazole
IUPAC
5,6-dimethyl-1H-benzimidazole
現地名
5,6-ジメチルベンゾイミダゾール
英語名
5,6-Dimethylbenzimidazole
分子式
C9H10N2
分子量
146.19

名称と別名

5,6-Dimethylbenzimidazole582-60-55,6-Dimethyl-1H-benzimidazoleDimedazolDimedazoleDimesol1H-Benzimidazole, 5,6-dimethyl-DimezoldimethylbenzimidazoleBenzimidazole, 5,6-dimethyl-5,6-dimethyl-1H-1,3-benzodiazole553XI1DS20
名称をさらに表示
5,6-ジメチルベンゾイミダゾール5,6-ジメチル-1H-ベンゾイミダゾールジメソールジメダゾール5,6-ジメチルベンズイミダゾル5,6-ジメチルベンズイミダゾール5,6‐ジメチルベンズイミダゾール5,6-ジメチル-1H-ベンズイミダゾール5,6-ジメチルベンズイミダゾール, 99+%ジメチルベンゾイミダゾールC031145,6-DBINSC68316AI3-52806
NSC-68316CHEBI:15890DTXSID70870631RefChem:528118CHEBI:23809DTXCID10818335209-488-15,6-dimethyl-1H-benzo[d]imidazole

データベース識別子

CAS
582-60-5
PubChem CID
675
DTXSID
DTXSID70870631
ChEMBL
CHEMBL351132
ChEBI
CHEBI:15890
UNII
553XI1DS20
EC Number
209-488-1
Nikkaji
J69.209C

物性

構造計算による物性

XLogP
2.4
極性表面積
28.7 Ų
水素結合供与体数
1
水素結合受容体数
1
回転可能結合数
0
重原子数
11

実験および物理化学的性質

LogP · 2 件

2.35

1.854

Melting Point · 2 件

205.5

205.5 °C

Physical DescriptionSolid
Collision Cross Section · 3 件

129.9 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];130.3 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

127.73 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)];129.9 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

130 Ų [M-H]-;130.4 Ų [M+H]+

物理化学的性質

融点
202 · 202-205 °C (lit.)
沸点
255.81 °C · 255.81°C (rough estimate)
比重(密度)
1.0976 · 1.0976 (rough estimate)
屈折率
1.56 · 1.5600 (estimate)
貯蔵温度
30 °C · Store below +30°C.
溶解性
エタノールに可溶 (50 mg/ml)。

化学的性質

化学的特性light beige powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 50% (3 of 6) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 6 reports by companies.;There are 2 notifications provided by 3 of 6 reports by companies with hazard statement code(s).;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

Regulatory InformationStatus: Active Update: 25-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21166
Hazard Classes and CategoriesAcute Tox. 4 (33.3%);Skin Irrit. 2 (50%);Eye Irrit. 2A (50%);STOT SE 3 (16.7%);Aquatic Chronic 3 (33.3%)

法規制情報

Regulatory InformationStatus: Active Update: 25-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21166

安全データ

wgk
3
tsca
TSCA listed
rtecs
DD8280000
hs_code
29339990
safety_code
24/25
ストレージクラス
11 - Combustible Solids

化学と産業

薬理情報

Tissue LocationsProstate
Cellular LocationsMembrane
Metabolite PathwaysRiboflavin Metabolism

用途と製造

General Manufacturing Information1H-Benzimidazole, 5,6-dimethyl-: INACTIVE

応用分野

用途有機合成原料。

調製方法

純化方法Crystallise 5,6-dimethylbenzimidazole from diethyl ether. It sublimes at 140o/3mm. [Beilstein 23/6 V 454.]

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
安徽省大利生物科技有限责任公司15705632007

補足説明

定義ChEBI: A dimethylbenzimidazole carrying methyl substituents at positions 5 and 6.

関連反応

28 件

化合物ノート

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