CAS 824-79-3 Sodium p-toluenesulfinate (HCID 2723791)

기본 정보

CAS: 824-79-3
표준 SMILES: Cc1ccc(S(=O)[O-])cc1.[Na+]
InChIKey: KFZUDNZQQCWGKF-UHFFFAOYSA-M
분자식: C7H7NaO2S
평균 분자량: 178.19 g/mol
단동위원소 질량: 178.00644474

이름 및 식별자

우선 이름: Sodium p-toluenesulfinate
IUPAC: sodium 4-methylbenzenesulfinate
현지명: p-톨루엔설핀산 나트륨염
영어명: Sodium p-toluenesulfinate
분자식: C7H7NaO2S
분자량: 178.18

이름 및 동의어

824-79-3Sodium p-toluenesulfinatep-Toluenesulfinic acid sodium saltSodium 4-toluenesulfinateBENZENESULFINIC ACID, 4-METHYL-, SODIUM SALTSodium p-tolylsulfinate7CKU5W4TRMNSC 4871p-Toluenesulfinic acid, sodium saltEINECS 212-538-5p-Toluensulfinan sodnyp-Toluensulfinan sodny [Czech]

이름 더 보기

p-톨루엔설핀산나트륨염p-톨루엔설핀산나트륨염SPTSSodium Para Toluene SulfinateTOLUENE-4-SULFINIC ACID SODIUM SALTp-toluensulfinansodnySODIUM P-TOLUENESULPHINATEP-Toluenesulfinate Sodium SaltNsc4871SodiuM toluene (SPTS)The toluene sulfonate

UNII-7CKU5W4TRMNSC 90774-Methylbenzenesulfinic acid, sodium saltAI3-50009DTXSID3061180NSC-4871NSC-9077SODIUM P-TOLUENE SULFINATE ANHYDROUS

데이터베이스 식별자

CAS: 824-79-3
PubChem CID: 2723791
DTXSID: DTXSID3061180
UNII: 7CKU5W4TRM
EC Number: 212-538-5
Nikkaji: J48.039H

물성

구조 계산 물성

극성 표면적: 59.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 132

실험 및 물리화학적 성질

Chemical ClassesMetals -> Organic Acids, Metal Salts

Physical DescriptionWhite powder; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 300 °C · >300 °C(lit.)
밀도: 1.399 · 1.399-1.405 at 20℃
증기압: 0 · 0-0.001Pa at 20-50℃
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
물리적 상태: 가루
색상: 흰색에서 황백색까지
수용성: 물에 약간 용해됩니다.
Merck: 14 · 14,9532
BRN: 4621454 · 4621454
InChI: InChI=1S/C7H8O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);/q;+1/p-1
InChIKey: KFZUDNZQQCWGKF-UHFFFAOYSA-M
SMILES: C1(=CC=C(C)C=C1)S([O-])=O.[Na+]
LogP: -0.9 at · -0.9 at 23℃ and pH4
표면장력: 62.9 mN/m · 62.9mN/m at 1.004g/L and 20℃
EPA

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 6.1% (7 of 115) of reports.

Warning

H319 (93.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 115 reports by companies from 7 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: Benzenesulfinic acid, 4-methyl-, sodium salt

Status: Active Update: 21-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27711

Benzenesulfinic acid, 4-methyl-, sodium salt: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryNot considered hazardous by GHS classification; [Sigma-Aldrich MSDS] See Sodium benzenesulfinate. See Sodium formaldehydesulfoxylate.

Hazard Classes and CategoriesEye Irrit. 2A (93.9%)

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: XT4725000
HS 번호: 2930 90 98
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-37/39-26
기존화학 물질: KE-23466
F 고인화성물질: 3
위험 참고 사항: Irritant
스토리지 클래스

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzenesulfinic acid, 4-methyl-, sodium salt (1:1): ACTIVE

응용 분야 · 2건

개요Sodium p-toluenesulfinate (STS, molecular formula C7H7NaO2S) is an organic synthesis intermediate with strong nucleophilicity and reducing properties, and is mainly used as a reaction reagent/building block. In a copper-catalyzed system, it can undergo a coupling reaction with aryl diazonium salts to synthesize diaryl sulfones. Its reaction with benzoyl chloride produces benzoic anhydride in good yield. In addition, it can also react with acetyl chloride to produce acetic anhydride, p-toluenesulfinyl chloride, thiosulfonate, and sodium p-toluenesulfonate [1-2]. Furthermore, multiple studies have shown that STS is effective as an antioxidant for dental adhesives. It can enhance the bonding durability of general adhesives on acid-etched dentin [3]. It should be noted that sodium p-toluenesulfinate is easily confused with sodium p-toluenesulfonate. Sodium p-toluenesulfonate (molecular formula C7H9NaO3S) is mainly used as an industrial detergent, water-soluble growth promoter, or dye intermediate.

용도Sodium p-toluenesulfinate can be used as intermediate of pharmaceutical and dispersal dyes, and also can be used as curing agent of grouting material.