4-[(アミノチオキソメチル)アミノ]安息香酸

4-Thioureidobenzoic acid

HCID 736216CAS 7366-56-5

部分構造検索類似構造を探す

基本情報

標準SMILES: NC(=S)Nc1ccc(C(=O)O)cc1
InChIKey: FOYDMXZTPAEILY-UHFFFAOYSA-N
分子式: C8H8N2O2S
平均分子量: 196.23 g/mol
単同位体質量: 196.03064868

名称と識別子

優先名称: 4-Thioureidobenzoic acid
IUPAC: 4-(carbamothioylamino)benzoic acid
現地名: 4-[(アミノチオキソメチル)アミノ]安息香酸
英語名: (4-CARBOXYPHENYL)THIOUREA
分子式: C8H8N2O2S
分子量: 196.23

名称と別名

4-Thioureidobenzoic acid7366-56-54-(2-Thioureido)benzoic acid4-carboxyphenylthiourea4-[(Aminothioxomethyl)amino]benzoic acidHHU9SXZ44Xn-(4-carboxyphenyl)thioureaEINECS 230-910-5NSC-49255Benzoic acid, 4-[(aminothioxomethyl)amino]-(P-CARBOXYPHENYL)THIOUREADTXSID40223872

名称をさらに表示

4-[(アミノチオキソメチル)アミノ]安息香酸1-(4-カルボキシフェニル)-2-チオ尿素4-チオウレイド安息香酸4-(カルバモチオイルアミノ)安息香酸RARECHEM AL BO 04444-Thioureidobenzoicaci4-Thioureidobenzoicacid(4-CARBOXYPHENYL)THIOUREA1-(4-CARBOXYPHENY)-2-THIOUREAPhenylthiourea-4-carboxylicacid

NSC 492554-((AMINOTHIOXOMETHYL)AMINO)BENZOIC ACIDBENZOIC ACID, 4-((AMINOTHIOXOMETHYL)AMINO)-RefChem:527019DTXCID70146363230-910-54-(carbamothioylamino)benzoic acid1-(4-carboxyphenyl)-2-thiourea

データベース識別子

CAS: 7366-56-5
PubChem CID: 736216
DTXSID: DTXSID40223872
UNII: HHU9SXZ44X
EC Number: 230-910-5
Nikkaji: J212.363K

物性

構造計算による物性

XLogP: 1.3
極性表面積: 107 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 212

物理化学的性質

融点: 255 °C · 255 °C
沸点: 394.3 · 394.3±44.0 °C(Predicted)
比重(密度): 1.508 · 1.508±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 4.04 · 4.04±0.10(Predicted)
BRN: 2805627 · 2805627
CAS データベース: 7366 · 7366-56-5(CAS DataBase Reference)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (88.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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 3 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (88.6%)；Skin Irrit. 2 (11.4%)；Skin Sens. 1 (88.6%)；Eye Irrit. 2 (11.4%)；STOT SE 3 (11.4%)

安全データ

ridadr: 2811
hs_code: 29309090
risk_code: 22-36/37/38
safety_code: 26-36/37/39
hazard_class: IRRITANT
packing_group: III

化学と産業

上流・下流製品情報

上流原料

4-[[(Benzoylamino)thioxomethyl]amino]benzoic acid 4-イソチオシアナト安息香酸 p-アミノ安息香酸·塩酸塩イソチオシアン酸ベンゾイル 4-アミノ安息香酸

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上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

河南赢创生物科技有限公司16650615803 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]