2-(Hydroxymethyl)-1H-benzimidazole (HCID 78569)

名称と識別子

優先名称: 2-(Hydroxymethyl)-1H-benzimidazole
IUPAC: 1H-benzimidazol-2-ylmethanol
現地名: 2-(ヒドロキシメチル)ベンズイミダゾール
英語名: 1H-Benzimidazole-2-methanol
分子式: C8H8N2O
分子量: 148.16

名称と別名

4856-97-71H-Benzimidazole-2-methanol2-(Hydroxymethyl)-1H-benzimidazoleAI3-61986EINECS 225-451-2DTXSID70197552NSC 18284RefChem:461049DTXCID30120043225-451-2(1H-Benzoimidazol-2-yl)methanol1H-benzimidazol-2-ylmethanol

名称をさらに表示

2-(ヒドロキシメチル)ベンズイミダゾール2-ヒドロキシメチル-1H-ベンゾイミダゾール1H-ベンゾイミダゾール-2-メタノール1H-ベンズイミダゾール-2-メタノール2-(ヒドロキシメチル)ベンゾイミダゾール(2-ベンゾイミダゾリル)メタノール2-ベンゾイミダゾールメタノール(1H-ベンズイミダゾール-2-イル)メタノール1H-ベンズイミダゾール-2-イルメタノール2-(ヒドロキシメチル)-1H-ベンズイミダゾールCompound Fr13702IFLAB-BB F0266-0027TIMTEC-BB SBB0040852-HYDROXYBENXIMIDAZOLEBENZIMIDAZOLE-2-METHANOL(2-Benzimidazolyl)methanol1H-benzimidazol-2-methanol

2-Benzimidazolemethanol(1H-benzo[d]imidazol-2-yl)methanol2-(Hydroxymethyl)benzimidazole2-Hydroxymethyl-BenzoimidazoleMFCD00014560(1H-1,3-benzodiazol-2-yl)methanol2-Hydroxymethylbenzimidazole9SZ34H8DY7

データベース識別子

CAS: 4856-97-7
PubChem CID: 78569
DTXSID: DTXSID70197552
ChEMBL: CHEMBL71443
UNII: 9SZ34H8DY7
EC Number: 225-451-2
Nikkaji: J68.955F

物性

構造計算による物性

XLogP: 0.9
極性表面積: 48.9 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 140

物理化学的性質

融点: 171 · 171-175 °C (lit.)
沸点: 268.75 °C · 268.75°C (rough estimate)
比重(密度): 1.1828 · 1.1828 (rough estimate)
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
酸解離定数(Pka): 11.57 · 11.57±0.10(Predicted)
外見: 結晶性粉末
色: オフホワイトからライトブラウン
InChI: InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
InChIKey: IAJLTMBBAVVMQO-UHFFFAOYSA-N
SMILES: C1(CO)NC2=CC=CC=C2N=1
CAS データベース: 4856 · 4856-97-7(CAS DataBase Reference)

化学的性質

化学的特性Off-white to light brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (93.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (93.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 InformationChemical: 1H-Benzimidazole-2-methanol

Hazard Classes and CategoriesAcute Tox. 4 (93.2%)；Acute Tox. 4 (93.2%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (93.2%)；STOT SE 3 (97.7%)

法規制情報

Regulatory InformationChemical: 1H-Benzimidazole-2-methanol

安全データ

wgk: 3
hs_code: 29339900
risk_code: 20/21/22-36/37/38
化審法: (5)-469
hazard_code: Xn,Xi
safety_code: 26-36-36/37
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

用途有機合成原料。

使用2-Benzimidazolemethanol was used in the preparation of 2-(chloromethyl)-1-(methylsulfonyl)benzimidazole via methanesulfonylation. It was also used in the synthesis of 1H-benzimidazol-2-ylmethyl diethyl phosphate.