Dithiodibenzoic acid (HCID 8409)

Namen und Bezeichner

Bevorzugter Name: Dithiodibenzoic acid
IUPAC: 2-[(2-carboxyphenyl)disulfanyl]benzoic acid
Lokaler Name: 2,2'-Dithiodibenzoesure
Englischer Name: 2,2'-Dithiosalicylic acid
Summenformel: C14H10O4S2
Molmasse: 306.36

Namen und Synonyme

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

Weitere Namen anzeigen

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-

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 125 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 5
Schwere Atome: 20
Formalladung: 0
Komplexität: 327

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Other Aromatic Compounds

SolubilitySolubility in water: none

Melting Point287 - 290 °C

Physical Description · 2 Einträge

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

WHITE-TO-YELLOW POWDER.

Physikochemische Eigenschaften

Schmelzpunkt: 287 · 287-290 °C(lit.)
Siedepunkt: 416.97 °C · 416.97°C (rough estimate)
Dichte: 1.4555 · 1.4555 (rough estimate)
Dampfdruck: 0 Pa · 0Pa at 25℃
Brechungsindex: 1.495 · 1.4950 (estimate)
storage temp.: Refrigerator
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 3.02 · 3.02±0.36(Predicted)
Aggregatzustand: Powder
Farbe: Brown
Wasserlöslichkeit: insoluble
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 Datenbank: 119 · 119-80-2(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzoic acid, 2,2'-dithiobis- (119-80-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 2 Einträge

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%)

Sicherheit und Schutzausrüstung

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

First Aid Measures · 3 Einträge

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 Eintrag

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.

Toxikologische Informationen

Signs and Symptoms · 3 Einträge

Cough.

Redness.

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

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29309070
RTECS-Nr.: DG9660000
risk_code: 36/37/38
Toxizität: LD50 ipr-mus: 367 mg/kg ARZNAD 21,284,71
hazard_code: Xi
hazard_note: Harmful/irritant
safety_code: 26-36-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen

Verwenden2,2'-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.