基本情報
- CAS
614-97-1- 標準SMILES
Cc1ccc2nc[nH]c2c1- InChIKey
RWXZXCZBMQPOBF-UHFFFAOYSA-N- 分子式
- C8H8N2
- 平均分子量
- 132.166 g/mol
- 単同位体質量
- 132.06874826
名称と識別子
- 優先名称
- 5-Methylbenzimidazole
- IUPAC
- 5-Methyl-1H-benzimidazole
- 現地名
- 5-メチルベンゾイミダゾール
- 英語名
- 5-Methylbenzimidazole
- 分子式
- C8H8N2
- 分子量
- 132.16
名称と別名
5-メチルベンゾイミダゾール6-メチル-1H-ベンゾイミダゾール5-メチル-1H-ベンゾイミダゾール5-メチル-1H-ベンズイミダゾール5-メチルベンズイミダゾール5-Methyl-1H-benzo[d]iMidazole6-methyl-1H-benzo[d]imidazole5-methyl-benzimidazol5-METHYLBENZIMIDAZOLE5-METHYLBENZOIMIDAZOLE5-methyl-1h-benzimidazol5-Methylbenzimidazole>5-METHYL-1H-BENZIMIDAZOLE
名称をさらに表示
5-Methylbenzimidazole,98%6-Methyl-1H-benzimidazole
データベース識別子
- CAS
614-97-1- PubChem CID
- 11979
- DTXSID
DTXSID1060639- ChEMBL
CHEMBL157729- ChEBI
CHEBI:40205- UNII
- R56855UC8Y
- EC Number
- 210-401-4
- Nikkaji
- J41.308I
物性
構造計算による物性
- XLogP
- 1.7
- 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
- 10
- 形式電荷
- 0
- 複雑度
- 124
実験および物理化学的性質
Boiling Point169-172 °C at 1.00E+00 mm Hg
Melting Point114-117 °C
物理化学的性質
- 融点
- 114 · 114-117 °C (lit.)
- 沸点
- 169 · 169-172 °C/1 mmHg (lit.)
- 比重(密度)
- 1.1083 · 1.1083 (rough estimate)
- 屈折率
- 1.6013 · 1.6013 (estimate)
- 闪点
- 169 · 169-172°C/1mm
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルムに可溶 (25mg/ml)。
- 外見
- powder to crystaline
- 酸解離定数(Pka)
- 13.15 · 13.15±0.30(Predicted)
- 色
- Light yellow to Brown to Dark green
- BRN
- 2628 · 2628
- InChI
- 1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
- InChIKey
- RWXZXCZBMQPOBF-UHFFFAOYSA-N
- SMILES
- Cc1ccc2[nH]cnc2c1
- CAS データベース
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 82.2% (37 of 45) of all reports.
Warning
H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 37 of 45 reports by companies.；There are 3 notifications provided by 8 of 45 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
Hazard Classes and CategoriesSkin Irrit. 2 (11.1%)；Eye Irrit. 2A (11.1%)；STOT SE 3 (11.1%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DD9275000
- hs_code
- 29332900
- risk_code
- 22-20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 22-24/25-36-37-26
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing Information1H-Benzimidazole, 6-methyl-: ACTIVE
応用分野
使用5-Methylbenzimidazole is used as a camphor substitute. It is also used as fine chemical and medicine intermediate.
一般的な説明The FT-IR and FT-Raman spectra of 5-methylbenzimidazole was investigated by density functional theory.
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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