Dithiodibenzoic acid (HCID 8409)

이름 및 식별자

우선 이름: Dithiodibenzoic acid
IUPAC: 2-[(2-carboxyphenyl)disulfanyl]benzoic acid
현지명: 2,2'-디티오살리실 산
영어명: 2,2'-Dithiosalicylic acid
분자식: C14H10O4S2
분자량: 306.36

이름 및 동의어

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

이름 더 보기

2,2'-디티오살리실산2,2'-디티오살리실산DSTADITHIOSALICYLIC 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-

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 125 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 20
형식 전하: 0
복잡도: 327

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Aromatic Compounds

SolubilitySolubility in water: none

Melting Point287 - 290 °C

Physical Description · 2건

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

WHITE-TO-YELLOW POWDER.

물리화학적 성질

녹는점: 287 · 287-290 °C(lit.)
끓는 점: 416.97 °C · 416.97°C (rough estimate)
밀도: 1.4555 · 1.4555 (rough estimate)
증기압: 0 Pa · 0Pa at 25℃
굴절률: 1.495 · 1.4950 (estimate)
저장 조건: Refrigerator
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 3.02 · 3.02±0.36(Predicted)
물리적 상태: 가루
색상: 갈색
수용성: 불용성
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
EPA: 2 · Benzoic acid, 2,2'-dithiobis- (119-80-2)

화학적 성질

brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 및 보호

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

First Aid Measures · 3건

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 · 1건

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.

독성 정보

Signs and Symptoms · 3건

Cough.

Redness.

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

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DG9660000
독성: LD50 ipr-mus: 367 mg/kg ARZNAD 21,284,71
HS 번호: 29309070
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
위험 참고 사항: Harmful/irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야 · 2건

용도2,2'-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.

일반 설명2,2′-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.