1H-Benzotriazole-1-methanol

HCID 224169CAS 28539-02-8

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Grundinformationen

Standard-SMILES: OCn1nnc2ccccc21
InChIKey: MXJIHEXYGRXHGP-UHFFFAOYSA-N
Summenformel: C7H7N3O
Durchschnittliche Molmasse: 149,15 g/mol
Monoisotopische Masse: 149,05891184

Namen und Bezeichner

Bevorzugter Name: 1H-Benzotriazole-1-methanol
IUPAC: benzotriazol-1-ylmethanol
Englischer Name: 1H-Benzotriazole-1-methanol
Summenformel: C7H7N3O
Molmasse: 149.15

Namen und Synonyme

1H-Benzotriazole-1-methanol28539-02-81H-1,2,3-benzotriazol-1-ylmethanol1H-1,2,3-Benzotriazole-1-methanolDTXSID10279361RefChem:79738DTXCID30230515628-903-0InChI=1/C7H7N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-4,11H,5H1-(Hydroxymethyl)benzotriazolebenzotriazol-1-ylmethanol1-Benzotriazolemethanol

Weitere Namen anzeigen

1-HydroxyMethyl benzotriazoleNSC 12463AKOS 92621AURORA 19841BenzotriazolemethanolBENZOTRIAZOL-1-YL-METHANOL

(1H-benzo[d][1,2,3]triazol-1-yl)methanol(1H-1,2,3-benzotriazol-1-yl)methanol1-(Hydroxymethyl)-1H-benzotriazole1H-benzotriazol-1-ylmethanolMFCD00179118PY5HS4K4B4NSC12463NSC-12463

Datenbank-Bezeichner

CAS: 28539-02-8
PubChem CID: 224169
DTXSID: DTXSID10279361
UNII: PY5HS4K4B4
EC Number: 628-903-0
Nikkaji: J304.553F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 50,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 142

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 150 · 150-152 °C (lit.)
Siedepunkt: 340.2 · 340.2±25.0 °C(Predicted)
Dichte: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to crystal
pka: 12.8 · 12.80±0.10(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C7H7N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-4,11H,5H2
InChIKey: MXJIHEXYGRXHGP-UHFFFAOYSA-N
SMILES: N1(CO)C2=CC=CC=C2N=N1
CAS Datenbank: 28539 · 28539-02-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenCatalyst for:Hydrolysis of phenyl esters of a-furoic acidUsed as:Corrosion inhibitor of iron in aerated acidic mediaReactive oxygen scavengerReactant for:Synthesis of hydroxy-skipped bis-homo-inositols as potential glycosidase inhibitors via Sharpless asymmetric dihydroxylation and substrate-directed anionic hydroxymethylationEnantioselective synthesis of aplysin utilizing a palladium-catalyzed addition of an arylboronic acid to an allenic alcohol, followed by Eschenmoser/Claisen rearrangementSynthesis of substituted dihydroquinoline carboxylic acids as antitumor and HIV-1 integrase inhibitorsGosteli-Claisen rearrangement