기본 정보
- 표준 SMILES
O=C(O)c1ccccc1S- InChIKey
NBOMNTLFRHMDEZ-UHFFFAOYSA-N- 분자식
- C7H6O2S
- 평균 분자량
- 154.19 g/mol
- 단동위원소 질량
- 154.00885043
개요
Thiosalicylic acid is a sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. It has a role as a non-narcotic analgesic and an antipyretic. It is a conjugate acid of a thiosalicylate(1-).
이름 및 식별자
- 우선 이름
- 2-Mercaptobenzoic Acid
- IUPAC
- 2-sulfanylbenzoic acid
- 현지명
- 티오살리실산
- 영어명
- Thiosalicylic acid
- 분자식
- C7H6O2S
- 분자량
- 154.19
이름 및 동의어
Thiosalicylic acid2-Mercaptobenzoic acid147-93-32-Sulfanylbenzoic acido-Mercaptobenzoic acid2-Thiosalicylic acido-Thiosalicylic acid2-Carboxythiophenolo-Sulfhydrylbenzoic acido-Benzoic acid thiolo-CarboxythiophenolBenzoic acid, 2-mercapto-
이름 더 보기
티오살리실산티오살리실산티오살리실릭애씨드Thiosalicylic2-Thiobenzoic acidTHIOSALYCYLIC ACIDicyiLusafkf-2NSC 2184NSC 6664
o-MercaptobenzoesaeureSalicylic acid, 2-thio-BENZOIC ACID, O-MERCAPTO-Thiophenol-2-carboxylic acidCIP6LXN5XWDTXSID4049032NSC-2184NSC-660640
데이터베이스 식별자
- CAS
147-93-3- PubChem CID
- 5443
- DTXSID
DTXSID4049032- ChEMBL
CHEMBL119888- ChEBI
CHEBI:59124- UNII
- CIP6LXN5XW
- EC Number
- 205-704-3
- Nikkaji
- J5.842D
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 38.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 136
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsAntioxidant; Keratolytic; Reducing
SpringerMaterials PropertiesChemical shift
Color/Form
SULFUR-YELLOW FLAKES, PLATES, NEEDLES FROM GLACIAL ACETIC ACID OR ALCOHOL
LEAVES OR NEEDLES FROM WATER
CRYSTALS /SODIUM SALT/
Solubility
SOL IN WATER /SODIUM SALT/
SOL IN HOT WATER, ALCOHOL, ETHER, ACETIC ACID; SLIGHTLY SOLUBLE IN PETROLEUM ETHER
Melting Point168-169 °C
Physical DescriptionSulfur-yellow solid; Slightly soluble in hot water; [Merck Index] Yellow powder, soluble in water; [MSDSonline]
Stability/Shelf LifeEXPOSURE TO AIR YIELDS DITHIOSALICYLIC ACID
Other Experimental Properties
WHEN AN ALCOHOLIC SOLN OF THIOSALICYLIC ACID COMES IN CONTACT WITH FERRIC CHLORIDE, DITHIOSALICYLIC ACID IS PRODUCED
SOFTENS AT 158 °C; SUBLIMES
물리화학적 성질
- 녹는점
- 162 · 162-165 °C (lit.)
- 끓는 점
- 247.55 °C · 247.55°C (rough estimate)
- 밀도
- 1.49 · 1.49
- 굴절률
- 1.51 · 1.5100 (estimate)
- 인화점
- 150 °C · 150 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 1 · pK1:4.05(0) (20°C)
- 물리적 상태
- 미세 결정성 분말
- 색상
- 흰색에서 노란색으로
- 수용성
- 뜨거운 물에 용해됨
- Merck
- 14 · 14,9360
- BRN
- 508507 · 508507
- 화장품 원료 기능
- 피부의 산화 스트레스를 줄이세요항산화제각질용해제
- InChI
- 1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
- InChIKey
- NBOMNTLFRHMDEZ-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccccc1S
- LogP
- 2.39 · 2.390
- NIST
- 2 · Benzoic acid, 2-mercapto-(147-93-3)
- EPA
- 2 · Benzoic acid, 2-mercapto- (147-93-3)
화학적 성질
Thiosalicylic acid, (o-mercapto benzoic acid), a sulfur-yellow solid that softens at 158 °C (316 °F), has a melting point of 164 °C (327 °F). It sublimes, is slightly soluble in hot water but freely soluble in glacial acetic acid and alcohol, and yields dithiosalicylic acid, upon exposure to air.
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 2-mercapto-
Thiosalicylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 및 보호
Protective Action Criteria (PAC)
0.16 [mg/m3]
1.8 [mg/m3]
11 [mg/m3]
독성 정보
Non-Human Toxicity ExcerptsUNCOUPLING OF OXIDATIVE PHOSPHORYLATION IN RAT LIVER MITOCHONDRIA WAS INVESTIGATED WITH THIO ANALOGS OF SALICYLIC ACID. SIGNIFICANT ACTIVITY WAS OBSERVED.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH3325000
- 독성
- mouse,LD50,intraperitoneal,50mg/kg (50mg/kg),National Technical Information Service. Vol. AD277-689,
- HS 번호
- 29309070
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xi,Xn,N
- safety_code
- 26-36/37/39-36
- 기존화학 물질
- KE-23092
- F 고인화성물질
- 9-23
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 147-93-3(Hazardous Substances Data)
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationA subclass of analgesic agents that typically do not bind to OPIOID RECEPTORS and are not addictive. Many non-narcotic analgesics are offered as NONPRESCRIPTION DRUGS.
용도 및 제조
Uses
Used in the manufacture of thioindigo dyes and other chemicals and as a reagent for determination of iron; [HSDB]
MANUFACTURE OF THIOINDIGO DYES, REAGENT FOR DETERMINATION OF IRON
AS INTERMEDIATE
Methods of Manufacturing
PREPARED BY HEATING O-HALOGENATED BENZOIC ACIDS WITH ALKALINE HYDROSULFIDE IN PRESENCE OF COPPER; GERMAN PATENT 189,200 (1906); BY REDUCTION OF DITHIOSALICYLIC ACID: CLAASZ; BER 45, 2427 (1912); GERMAN PATENT 205,450; ALLEN, MACKAY, ORG SYN 12, 76 (1932).
Formulations/PreparationsGRADES: REAGENT; TECHNICAL, 80%; PHARMACEUTICAL.
Use ClassificationCosmetics -> Antioxidant; Keratolytic; Reducing
General Manufacturing InformationBenzoic acid, 2-mercapto-: ACTIVE
응용 분야
용도Thiosalicylic acid acts as a trapping agent, which is useful in the desulfenylation of 3-indolyl sulfides. It is used to prepare macrocyclic diamides by condensation with diamines. Further, it is used as a precursor to drug, which finds application for the treatment of atherosclerosis and melanoma. In addition to this, it is involved in the preparation of vaccine preservative thiomersal and thioindigo dyestuff.
제조 방법
Thiosalicylic acid can be prepared from anthranilic acid via diazotization followed by the addition of sodium sulfide and then reduction with zinc. It can also prepared by heating o-halogenated benzoic acids with alkaline hydrosulfide in presence of copper.
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI: Thiosalicylic acid is a sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. It has a role as a non-narcotic analgesic and an antipyretic. It is a conjugate acid of a thiosalicylate(1-).
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