Thiobenzamide (HCID 683563)

名称と識別子

優先名称: Thiobenzamide
IUPAC: benzenecarbothioamide
現地名: チオベンズアミド
英語名: Thiobenzamide
分子式: C7H7NS
分子量: 137.2

名称と別名

THIOBENZAMIDEBenzenecarbothioamideBenzothioamide2227-79-48799VM9SXCDTXSID8062280RefChem:189418DTXCID3036654218-765-6Benzamide, thio-BenzothiamideTiobenzamide

名称をさらに表示

チオベンズアミドベンゾチオアミドベンゼンカルボチオアミドthio-benzamidCompound Fr13716Thiobenzamide,95%

MFCD00008060CHEMBL3739883aminophenylmethane-1-thionePhenylthioamideTiobenzamide [Italian]EINECS 218-765-6UNII-8799VM9SXCthio-benzamide

データベース識別子

CAS: 2227-79-4
PubChem CID: 683563
DTXSID: DTXSID8062280
ChEMBL: CHEMBL3739883
ChEBI: CHEBI:80418
UNII: 8799VM9SXC
EC Number: 218-765-6
Nikkaji: J29.488H

物性

構造計算による物性

XLogP: 1.5
極性表面積: 58.1 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 105

物理化学的性質

融点: 113 · 113-117 °C (lit.)
沸点: 180 °C · 180 °C
比重(密度): 1.1364 · 1.1364 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
闪点: 120 °C · 120°C
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末
酸解離定数(Pka): 12.68 · 12.68±0.29(Predicted)
色: 黄色
水溶解度: 水にわずかに溶ける。
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 データベース: 2227 · 2227-79-4(CAS DataBase Reference)
EPAの化学物質情報: Benzenecarbothioamide (2227-79-4)

化学的性質

化学的特性Yellowish-green crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory InformationBenzenecarbothioamide: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (100%)

法規制情報

Regulatory InformationBenzenecarbothioamide: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
rtecs: CV5860000
ridadr: UN 2811 6.1/PG 3
毒性: mnt-mus-orl 180 mmol/kg MUREAV 192,141,87
hs_code: 29309090
risk_code: 25
hazard_code: T
safety_code: 45-24/25
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 件

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.

用途と製造

General Manufacturing InformationBenzenecarbothioamide: ACTIVE

応用分野

使用Thiobenzamide 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.