2-(Hydroxymethyl)-1H-benzimidazol

2-(Hydroxymethyl)-1H-benzimidazole

HCID 78569

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Grundinformationen

CAS: 4856-97-7
Standard-SMILES: OCc1nc2ccccc2[nH]1
InChIKey: IAJLTMBBAVVMQO-UHFFFAOYSA-N
Summenformel: C8H8N2O
Durchschnittliche Molmasse: 148,16 g/mol
Monoisotopische Masse: 148,06366288

Namen und Bezeichner

Bevorzugter Name: 2-(Hydroxymethyl)-1H-benzimidazole
IUPAC: 1H-benzimidazol-2-ylmethanol
Lokaler Name: 2-(Hydroxymethyl)-1H-benzimidazol
Englischer Name: 1H-Benzimidazole-2-methanol
Summenformel: C8H8N2O
Molmasse: 148.16

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 48,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 140

Physikochemische Eigenschaften

Schmelzpunkt: 171 · 171-175 °C (lit.)
Siedepunkt: 268.75 °C · 268.75°C (rough estimate)
Dichte: 1.1828 · 1.1828 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 11.57 · 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 · 4856-97-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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%)

Regulatorische Informationen

Regulatory InformationChemical: 1H-Benzimidazole-2-methanol

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36-36/37
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-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.