4 B 산
2-아미노-5-메틸벤젠설폰산 · 2-아미노-5-메틸벤젠술폰산 · 4B산 · p-톨루이딘 · 4-아미노톨루엔-3-설폰산 · 2-아미노-5-메틸벤젠설폰산(2-AMINO-5-METHYLBENZENESULFONICACID) · 4B 산성 · 4-톨루딘-3-설폰산
식별자 및 물리적 특성
| CAS No. | 88-44-8 |
|---|---|
| 분자식 | C7H9NO3S |
| 평균 분자량 | 187.22 g/mol |
| 단동위원소 질량 | 187.03031415 g/mol |
| SMILES | Cc1ccc(N)c(S(=O)(=O)O)c1 |
| InChIKey | LTPSRQRIPCVMKQ-UHFFFAOYSA-N |
| PubChem CID | 6934 |
| ChEMBL | CHEMBL2143677 |
| EC No. | 201-831-3 |
| DTXSID | DTXSID7026526 |
| 현지명 | 4 B 산 |
화학 및 물리적 성질
| XLogP | 0.9 |
|---|---|
| 극성 표면적 | 88.8 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 244 |
| Physical Description | CBIDry Powder |
| Collision Cross Section | 137.9 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7026526] |
| 녹는점 | 300 °C |
| 끓는 점 | 500°C (rough estimate) |
| 밀도 | 1.431 |
| 굴절률 | 1.6100 (estimate) |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| 용해도 | 물: 20°C에서 용해성6g/L |
| pKa(산도 계수) | -1.35±0.42(Predicted) |
| 물리적 상태 | powder to crystal |
| 색상 | White to Light red to Green |
| 용해도 | 32g/L(19ºC) |
| BRN | 2211509 |
| InChI | 1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) |
| InChIKey | LTPSRQRIPCVMKQ-UHFFFAOYSA-N |
| SMILES | Cc1ccc(N)c(c1)S(O)(=O)=O |
| LogP(분배 계수) | -0.67 at 25℃ |
| EPA | 4-Aminotoluene-3-sulfonic acid (88-44-8) |
화학적 성질
BEIGE CRYSTALLINE POWDER
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 67.1% (110 of 164) of all reports.DangerH314 (26.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 164 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Benzenesulfonic acid, 2-amino-5-methyl-Benzenesulfonic acid, 2-amino-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-amino-5-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/13513 |
| Hazard Classes and Categories | Skin Corr. 1B (26.2%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | XT6320000 |
| 운송 번호(UN) | UN 2585 8/PG 3 |
| 관세 코드 | 29214300 |
| 위험 문구(R) | 45-34-36 |
| 위험 표시 | T,C,Xi |
| 안전 문구(S) | 53-26-27-28-36/37/39-45-28A |
| 포장분류 | III |
| 위험 등급 | 8 |
| 기존화학 물질 | KE-01450 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
4-Aminotoluene-3-sulfonic acid is produced by baking p-toluidine sulfate at 180 ℃ and 97 – 101 mbar, dissolving the product in 3 % sodium hydroxide solution, and precipitating the free acid by adding concentrated hydrochloric acid.
용도
4-Aminotoluene-3-sulfonic acid was used to investigate the enrichment of aminobenzoic acids and aminotoluenesulfonic acids using graphitized carbon black (GCB) by solid-phase extraction. It was also used in the synthesis of azobenzene derivatives.
일반 설명
4-Aminotoluene-3-sulfonic acid acts as Schiff base ligand and forms binary and ternary complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions.