2-(Hydroxymethyl)-1H-benzimidazol

(1H-benzo[d]imidazol-2-yl)methanol · Compound Fr13702 · IFLAB-BB F0266-0027 · TIMTEC-BB SBB004085 · 2-HYDROXYBENXIMIDAZOLE · 2-BENZIMIDAZOLEMETHANOL · BENZIMIDAZOLE-2-METHANOL · (2-Benzimidazolyl)methanol

https://huagongshe.com/de/chemical/78569

Molekülstruktur von 2-(Hydroxymethyl)-1H-benzimidazol

Identifikatoren & physikalische Daten

CAS No.	4856-97-7
Summenformel	C8H8N2O
Durchschnittliche Molmasse	148,16 g/mol
Monoisotopische Masse	148,06366288 g/mol
SMILES	OCc1nc2ccccc2[nH]1
InChIKey	IAJLTMBBAVVMQO-UHFFFAOYSA-N
PubChem CID	78569
ChEMBL	CHEMBL71443
EC No.	225-451-2
DTXSID	DTXSID70197552
Lokaler Name	2-(Hydroxymethyl)-1H-benzimidazol

Chemische & physikalische Eigenschaften

XLogP	0,9
Polarare Oberfläche (TPSA)	48,9
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	1
Schwere Atome	11
Formalladung	0
Komplexität	140
Schmelzpunkt	171-175 °C (lit.)
Siedepunkt	268.75°C (rough estimate)
Dichte	1.1828 (rough estimate)
Brechungsindex	1.6000 (estimate)
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	soluble in Methanol
pKa (Säurekonstante)	11.57±0.10(Predicted)
Aggregatzustand	Crystalline Powder
Farbe	Off-white to light brown
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 Datenbank	4856-97-7(CAS DataBase Reference)

Sicherheit & Vorschriften

Lagerklasse
GHS-Einstufung	WarningH302 (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 exposureRespiratory 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.
Regulatorische Informationen	Chemical: 1H-Benzimidazole-2-methanol
Hazard Classes and Categories	Acute Tox. 4 (93.2%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.7%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29339900
R-Sätze (R)	20/21/22-36/37/38
Gefahrensymbole	Xn,Xi
Sicherheitshinweise (S)	26-36-36/37
Gefahrenklasse	IRRITANTAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Anwendungen & Verwendung

Verwenden

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.