Dithiodibenzoic acid (HCID 8409)

名称と識別子

優先名称: Dithiodibenzoic acid
IUPAC: 2-[(2-carboxyphenyl)disulfanyl]benzoic acid
現地名: 2,2'-ジチオジ安息香酸
英語名: 2,2'-Dithiosalicylic acid
分子式: C14H10O4S2
分子量: 306.36

名称と別名

dithiodibenzoic acidRefChem:80733119-80-22,2'-Dithiodibenzoic acid2,2'-Dithiosalicylic acid2-[(2-Carboxyphenyl)disulfanyl]benzoic acidBenzoic acid, 2,2'-dithiobis-2,2'-disulfanediyldibenzoic acidBis(2-carboxyphenyl) disulfide2,2'-dithiobisbenzoic acidBenzoic acid, dithiobis-Bis(o-carboxylphenyl) disulfide

名称をさらに表示

2,2'-ジチオジ安息香酸2,2'-ジチオビス(安息香酸)ビス(o-カルボキシルフェニル)ジスルフィドジフェニルジサルファイド-2,2'-ジカルボン酸2,2'-ジチオビス安息香酸2,2'-ジチオ二安息香酸2,2-ジチオサチル酸2，2ジチオサチル酸2,2′-ジチオサリチル酸ビス 0-カルボキシルフェニルジスルフィド2,2′‐ジチオサリチル酸2,2'-ジスルファンジイル二安息香酸2,2'-ジチオサリチル酸2,2′-ジチオ二安息香酸2,2'-ジチオサリチル酸, 96%2-[(2-カルボキシラトフェニル)ジスルファニル]ベンゾアート2-(2-カルボキシフェニルジチオ)ベンゾアート2,2′-ジチオジ安息香酸2-[(2-カルボキシフェニル)ジスルファニル]安息香酸2,2′-ジチオビス(安息香酸)DSTADITHIOSALICYLIC ACID2,2'-DITHIOBENZOIC ACIDDithioslicylicacidNSC 213NSC 405662NSC 633230

2,2'-Dithiodi(benzoic acid)2,2'-Dithiobis(benzoic acid)Diphenyldisulfide-2,2'-dicarboxylic acidNSC 5346MFCD00002465Diphenyl disulfide-2,2'-dicarboxylic acidNSC-405662BENZOIC ACID, 2,2'-DITHIODI-

データベース識別子

CAS: 119-80-2
PubChem CID: 8409
DTXSID: DTXSID1059498
ChEMBL: CHEMBL118378
UNII: 58MGB5279D
EC Number: 204-352-8
Nikkaji: J31.929E

物性

構造計算による物性

XLogP: 3.1
極性表面積: 125 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 5
重原子数: 20
形式電荷: 0
複雑度: 327

実験および物理化学的性質

Chemical ClassesOther Classes -> Other Aromatic Compounds

SolubilitySolubility in water: none

Melting Point287 - 290 °C

Physical Description · 2 件

White to yellow solid; [ICSC] Yellow or brown powder; [Alfa Aesar MSDS]

WHITE-TO-YELLOW POWDER.

物理化学的性質

融点: 287 · 287-290 °C(lit.)
沸点: 416.97 °C · 416.97°C (rough estimate)
比重(密度): 1.4555 · 1.4555 (rough estimate)
蒸気圧: 0 Pa · 0Pa at 25℃
屈折率: 1.495 · 1.4950 (estimate)
貯蔵温度: Refrigerator
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 3.02 · 3.02±0.36(Predicted)
外見: 粉
色: 茶色
水溶解度: 不溶性
BRN: 2221810 · 2221810
InChI: 1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey: LBEMXJWGHIEXRA-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1SSc2ccccc2C(O)=O
LogP: 1.61 at · 1.61 at 25℃ and pH6.2-6.48
CAS データベース: 119 · 119-80-2(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzoic acid, 2,2'-dithiobis- (119-80-2)

化学的性質

化学的特性brown powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (99.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 2063 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 25-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11157

Benzoic acid, 2,2'-dithiobis-: Does not have an individual approval but may be used under an appropriate group standard

Fire HazardsCombustible. Gives off irritating or toxic fumes (or gases) in a fire.

Hazards SummaryUse protective gloves and glasses when handling; No listed effects of short-term or long-term exposure; Produces corrosive fumes if burned; [ICSC] An irritant; [Alfa Aesar MSDS]

Chemical DangersDecomposes on burning. This produces corrosive fumes including sulfur oxides.

Hazard Classes and CategoriesSkin Irrit. 2 (99.9%)

安全と保護具

Fire FightingUse water spray, foam, powder, carbon dioxide.

First Aid Measures · 3 件

Rinse skin with plenty of water or shower.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .

Safe StorageSeparated from strong oxidants. Store in an area without drain or sewer access.

Spillage Disposal · 1 件

Personal protection: particulate filter respirator adapted to the airborne concentration of the substance. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. Do NOT let this chemical enter the environment.

Eye PreventionWear safety spectacles.

Fire PreventionNO open flames.

毒性情報

Signs and Symptoms · 3 件

Cough.

Redness.

ICSC Environmental DataEnvironmental effects from the substance have not been investigated adequately.

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DG9660000
毒性: LD50 ipr-mus: 367 mg/kg ARZNAD 21,284,71
hs_code: 29309070
risk_code: 36/37/38
化審法: (3)-3077, (9)-1865
hazard_code: Xi
hazard_note: Harmful/irritant
safety_code: 26-36-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 2,2'-dithiobis-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用2,2'-Dithiosalicylic acid is an organosulfur compound produced from dibenzothiophene metabolites that is in turn biodegraded into transient metabolites such as benzoic acid.It is used in the preparation of a new class of anti-HIV-1 agents.

一般的な説明2,2′-Dithiodibenzoic acid is an sulfhydryl modifying reagent. 2,2′-Dithiodibenzoic acid on cocrystallization with imidazole or 4-methylimidazole affords bis(imidazolium) 2,2′-dithiodibenzoate and 4-methylimidazolium 2-[(2-carboxyphenyl)disulfanyl]benzoate organic salt, respectively. It also cocrystallizes with isonicotinohydrazide from methanol solution to afford the 1:2 cocrystal, 2,2′-dithiodibenzoic acid-isonicotinohydrazide.