CAS 21732-17-2 1-Tetrazolylacetic acid (HCID 543207)

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Grundinformationen

CAS: 21732-17-2
Standard-SMILES: O=C(O)Cn1cnnn1
InChIKey: GRWAIJBHBCCLGS-UHFFFAOYSA-N
Summenformel: C3H4N4O2
Durchschnittliche Molmasse: 128,09 g/mol
Monoisotopische Masse: 128,03342537

Überblick

Tetrazol-1-acetic acid appears as a solid or liquid. May be liable to extremely rapid burning or a minor blast effect. Explosive effects largely confined to the package. No projection of fragments of appreciable size or range expected.

Namen und Bezeichner

Bevorzugter Name: 1-Tetrazolylacetic acid
IUPAC: 2-(tetrazol-1-yl)acetic acid
Lokaler Name: 1H-Tetrazol-1-essigsure
Englischer Name: 1H-Tetrazole-1-acetic acid
Summenformel: C3H4N4O2
Molmasse: 128.09

Namen und Synonyme

1H-Tetrazole-1-acetic acid21732-17-22-(tetrazol-1-yl)acetic acid2-(1H-Tetrazol-1-yl)acetic acid1-Tetrazolylacetic acid2-(1H-1,2,3,4-Tetrazol-1-yl)acetic acid1H-Tetrazol-1-acetic acidTetrazol-1-acetic acid0Z73YK18GGDTXSID9057686tetrazolylacetic acidEINECS 244-551-7

Weitere Namen anzeigen

Tetrazolium acetic acid1H-Tetrazol-1-ylacetic acid-1-acetic acidCBI-BB ZERO/005907Cefazolin USP RC A

DTXCID0031475EC 244-551-7RefChem:436831244-551-7Tetrazole-1-acetic acid1H-Tetrazolyl-1-acetic acid1-Tetrazoleacetic acidUNII-0Z73YK18GG

Datenbank-Bezeichner

CAS: 21732-17-2
PubChem CID: 543207
DTXSID: DTXSID9057686
ChEMBL: CHEMBL3182642
UNII

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,7
Polarare Oberfläche (TPSA): 80,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 116

Experimentelle und physikochemische Eigenschaften

Physical DescriptionTetrazol-1-acetic acid appears as a solid or liquid. May be liable to extremely rapid burning or a minor blast effect. Explosive effects largely confined to the package. No projection of fragments of appreciable size or range expected.

Physikochemische Eigenschaften

Schmelzpunkt: 127 · 127-129°C
Siedepunkt: 381.1 · 381.1±44.0 °C(Predicted)
Dichte: 1.78 · 1.78±0.1 g/cm3(Predicted)
Löslichkeit: DMSO (Soluble), Methanol (Slightly)
pka: 2.67 · 2.67±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
InChI: InChI=1S/C3H4N4O2/c8-3(9)1-7-2-4-5-6-7/h2H,1H2,(H,8,9)
InChIKey: GRWAIJBHBCCLGS-UHFFFAOYSA-N
SMILES: N1(CC(O)=O)C=NN=N1
CAS Datenbank: 21732 · 21732-17-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H204 (96.4%): Fire or projection hazard [Warning Explosives]

P210, P230, P234, P236, P240, P250, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P380+P375, P401, P403+P233, P405, P501, and P503 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 05-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17014

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelExplosive 1.4C

Fire HazardsExcerpt from ERG Guide 114 [Explosives - Division 1.4 or 1.6]:

Health HazardsExcerpt from ERG Guide 114 [Explosives - Division 1.4 or 1.6]:

Reactive GroupAcids, Carboxylic

Reactivity AlertsExplosive