기본 정보
- 표준 SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O- InChIKey
ZDTXQHVBLWYPHS-UHFFFAOYSA-N- 분자식
- C7H7NO5S
- 평균 분자량
- 217.2 g/mol
- 단동위원소 질량
- 217.0044935
이름 및 식별자
- 우선 이름
- 2-Methyl-5-nitrobenzenesulfonic acid
- IUPAC
- 2-methyl-5-nitrobenzenesulfonic acid
- 현지명
- 5-니트로-O-톨루엔술폰산
- 영어명
- 4-Nitrotoluene-2-sulfonic Acid
- 분자식
- C7H7NO5S
- 분자량
- 217.2
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
121-03-9- PubChem CID
- 8458
- DTXSID
DTXSID4026975- ChEMBL
CHEMBL3183957- ChEBI
CHEBI:67120- UNII
- JBO1Z0PMOH
- EC Number
- 204-445-3
- Nikkaji
- J10.070F、J301.855E
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 109 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 314
실험 및 물리화학적 성질
Physical Description
Other Solid; Dry Powder
Solid; [HSDB] Pale brown odorless crystalline powder; [MSDSonline]
물리화학적 성질
- 녹는점
- 135 °C · 135°C
- 끓는 점
- 500 °C · 500°C (rough estimate)
- 밀도
- 1.604 · 1.6040 (rough estimate)
- 증기압
- 0 Pa · 0Pa at 20℃
- 굴절률
- 1.61 · 1.6100 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 메탄올(약간 용해됨), 물(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- -1.14 · -1.14±0.33(Predicted)
- 색상
- 아주 어두운 갈색
- 수용성
- 667 g/L · 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
- 2 · Benzenesulfonic acid, 2-methyl-5-nitro- (121-03-9)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 221) of reports.
Danger
H302 (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.
유해성 정보
Regulatory Information
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/14674;Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891;Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159;Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610
Benzenesulfonic 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.
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 4;Skin corrosion/irritation - Category 1;Serious eye damage/eye irritation - Category 1
규제 정보
Regulatory Information
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/14674;Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891;Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159;Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610
Benzenesulfonic 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.
안전 데이터
- tsca
- TSCA listed
- rtecs
- DB7175000
- ridadr
- 3261
- 독성
- rat,LD50,oral,3710mg/kg (3710mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986.
- HS 번호
- 2904.99.4700
- risk_code
- 34-41-43-36-22
- hazard_code
- Xn
- safety_code
- 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)
화학 및 산업
용도 및 제조
응용 분야
용도5-Nitro-o-toluenesulfonic Acid is a precursor to 4,4''-dinitrostilbene-2,2''-disulfonic acid in fluorescent whitener.
제조 방법
생산 방법4-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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: The arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4.
관련 반응
연결된 노트
불러오는 중…