Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
5-니트로-O-톨루엔술폰산
5-나이트로-O-톨루엔설폰산 · 5-니트로-O-톨루엔술폰산 · 2-METHYL-5-NITROBENZENESULFONIC ACID · PNTOS · PNOTSA · 4-Nitrotoluol-2-acid · LABOTEST-BB LT00052933 · 4-Nitro-2-sulfotoluene
식별자 및 물리적 특성
| CAS No. | 121-03-9 |
|---|---|
| 분자식 | C7H7NO5S |
| 평균 분자량 | 217.2 g/mol |
| 단동위원소 질량 | 217.0044935 g/mol |
| SMILES | Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O |
| InChIKey | ZDTXQHVBLWYPHS-UHFFFAOYSA-N |
| PubChem CID | 8458 |
| ChEMBL | CHEMBL3183957 |
| ChEBI | CHEBI:67120 |
| EC No. | 204-445-3 |
| DTXSID | DTXSID4026975 |
| 현지명 | 5-니트로-O-톨루엔술폰산 |
화학 및 물리적 성질
| XLogP | 0.9 |
|---|---|
| 극성 표면적 | 109 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 314 |
| Color/Form | PRISMS OR PLATES FROM WATER |
| 용해도 | VERY SOL IN WATER, ALCOHOL, ETHER, CHLOROFORM메탄올(약간 용해됨), 물(약간 용해됨) |
| 인화점 | Flash point > 133 °C |
| 녹는점 | 133.5 °C135°C |
| Physical Description | Other SolidDry Powder[HSDB] Pale brown odorless crystalline powder[MSDSonline] |
| Collision Cross Section | 138.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4026975] |
| 끓는 점 | 500°C (rough estimate) |
| 밀도 | 1.6040 (rough estimate) |
| 증기압 | 0Pa at 20℃ |
| 굴절률 | 1.6100 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | -1.14±0.33(Predicted) |
| 색상 | 아주 어두운 갈색 |
| 용해도 | 667g/L at 23℃ |
| InChI | InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13) |
| InChIKey | ZDTXQHVBLWYPHS-UHFFFAOYSA-N |
| SMILES | C1(S(O)(=O)=O)=CC([N+]([O-])=O)=CC=C1C |
| EPA | Benzenesulfonic acid, 2-methyl-5-nitro- (121-03-9) |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.5% (1 of 221) of reports.DangerH302 (80.1%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (19%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (81%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (80.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (80.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 221 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 221 reports by companies.There are 8 notifications provided by 220 of 221 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: Benzenesulfonic acid, 2-methyl-5-nitro-Benzenesulfonic acid, 2-methyl-5-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-methyl-5-nitro- 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: 11-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14674Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610Benzenesulfonic acid, 2-methyl-5-nitro-: 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. |
| 유해성 요약 | A moderate skin irritantA strong eye irritant, according to animal studiesHandled by workers as a wetcake so no dust is generatedWetcake is corrosive to skin since it contains sulfuric acid[IUCLID] May cause irritation[MSDSonline] |
| Hazard Classes and Categories | Acute Tox. 4 (80.1%)Skin Corr. 1B (19%)Skin Irrit. 2 (81%)Skin Sens. 1B (80.1%)Eye Dam. 1 (80.5%)Acute toxicity (Oral) - Category 4Skin corrosion/irritation - Category 1Serious eye damage/eye irritation - Category 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DB7175000 |
| 운송 번호(UN) | 3261 |
| 독성 | rat,LD50,oral,3710mg/kg (3710mg/kg),"Prehled Prumyslove ToxikologieOrganicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986. |
| 관세 코드 | 2904.99.4700 |
| 위험 문구(R) | 34-41-43-36-22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36/37/39-39-36/37 |
| 포장분류 | III |
| 위험 등급 | 8 |
| 기존화학 물질 | KE-24460 |
| 유해 물질 데이터 | 121-03-9(Hazardous Substances Data) |
용도
용도
5-Nitro-o-toluenesulfonic Acid is a precursor to 4,4''-dinitrostilbene-2,2''-disulfonic acid in fluorescent whitener.
제조 및 합성 방법
생산 방법
4-Nitrotoluene is sulfonated with 25 % oleum at 60 ℃ and worked up to give a solution of the sodium salt of 2-Methyl-5-nitrobenzenesulfonic acid.