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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 146
実験および物理化学的性質
LogP
2.35
1.854
Melting Point
205.5
205.5 °C
Collision Cross Section
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)。
- 外見
- 粉
- 酸解離定数(Pka)
- 13.48 · 13.48±0.30(Predicted)
- 色
- ライトベージュ
- 水溶解度
- 溶ける
- Merck
- 14 · 14,3236
- BRN
- 116595 · 116595
- InChI
- 1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
- InChIKey
- LJUQGASMPRMWIW-UHFFFAOYSA-N
- SMILES
- Cc1cc2nc[nH]c2cc1C
- CAS データベース
- 582 · 582-60-5(CAS DataBase Reference)
- EPAの化学物質情報
- 1 H-Benzimidazole, · 1H-Benzimidazole, 5,6-dimethyl- (582-60-5)
化学的性質
化学的特性light beige powder
安全と法規制
GHS分類
GHS Classification
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
法規制情報
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
用途と製造
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.]
上流・下流製品情報
上流原料
下流製品
サプライヤー100 社
補足説明
定義ChEBI: A dimethylbenzimidazole carrying methyl substituents at positions 5 and 6.
関連反応
化合物ノート
読み込み中…