Grundinformationen
- Standard-SMILES
NC(=S)c1ccccc1- InChIKey
QIOZLISABUUKJY-UHFFFAOYSA-N- Summenformel
- C7H7NS
- Durchschnittliche Molmasse
- 137,2 g/mol
- Monoisotopische Masse
- 137,0299204
Namen und Bezeichner
- Bevorzugter Name
- Thiobenzamide
- IUPAC
- benzenecarbothioamide
- Lokaler Name
- Thiobenzamid
- Englischer Name
- Thiobenzamide
- Summenformel
- C7H7NS
- Molmasse
- 137.2
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
2227-79-4- PubChem CID
- 683563
- DTXSID
DTXSID8062280- ChEMBL
CHEMBL3739883- ChEBI
CHEBI:80418- UNII
- 8799VM9SXC
- EC Number
- 218-765-6
- Nikkaji
- J29.488H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 58,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 105
Physikochemische Eigenschaften
- Schmelzpunkt
- 113 · 113-117 °C (lit.)
- Siedepunkt
- 180 °C · 180 °C
- Dichte
- 1.1364 · 1.1364 (rough estimate)
- Brechungsindex
- 1.55 · 1.5500 (estimate)
- Flammpunkt
- 120 °C · 120°C
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- Crystalline Powder
- pka
- 12.68 · 12.68±0.29(Predicted)
- Farbe
- yellow
- Wasserlöslichkeit
- Slightly soluble in water.
- BRN
- 606021 · 606021
- InChI
- InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
- InChIKey
- QIOZLISABUUKJY-UHFFFAOYSA-N
- SMILES
- C1(C(N)=S)=CC=CC=C1
- CAS Datenbank
- 2227 · 2227-79-4(CAS DataBase Reference)
- EPA chemische Informationen
- Benzenecarbothioamide (2227-79-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory.;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
Regulatorische Informationen
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29309090
- RTECS-Nr.
- CV5860000
- risk_code
- 25
- Toxizität
- mnt-mus-orl 180 mmol/kg MUREAV 192,141,87
- hazard_code
- T
- safety_code
- 45-24/25
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 Oral
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Drugs used in the treatment of tuberculosis. They are divided into two main classes: first-line agents, those with the greatest efficacy and acceptable degrees of toxicity used successfully in the great majority of cases; and second-line drugs used in drug-resistant cases or those in which some other patient-related condition has compromised the effectiveness of primary therapy.
Verwendung und Herstellung
Anwendungen
VerwendenThiobenzamide is useful for the preparation of amide and amidine adducts. It is also used to prepare 4-oxo-4H-chromene-3-carbothioic acid N-phenylamides. Further, it acts as a raw material in organic synthesis.
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