5-니트로-O-톨루엔술폰산
2-Methyl-5-nitrobenzenesulfonic acid
기본 정보
- CAS
121-03-9- 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
개요
4-nitrotoluene-2-sulfonic acid is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4. It is an arenesulfonic acid and a C-nitro compound.
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
2-METHYL-5-NITROBENZENESULFONIC ACID121-03-9p-Nitrotoluene-o-sulfonic acid4-Nitrotoluene-2-sulfonic acid5-Nitro-o-toluenesulfonic acidPntos4-Nitro-2-toluenesulfonic acidBenzenesulfonic acid, 2-methyl-5-nitro-5-Nitro-2-methylbenzenesulfonic acido-Toluenesulfonic acid, 5-nitro-Kyselina 4-nitrotoluen-2-sulfonovaDTXSID4026975
이름 더 보기
5-나이트로-O-톨루엔설폰산5-니트로-O-톨루엔술폰산PNOTSA4-Nitrotoluol-2-acidLABOTEST-BB LT000529334-Nitro-2-sulfotoluene5-nitro-o-toluenesulfonicac5-nitro-o-toluenesulfonicaciToluenesulfonic acid, 5-nitr4-Nitrotoluenesulfonic Acid
JBO1Z0PMOH2-Toluenesulfonic acid, 5-nitroNSC-9580DTXCID506975CHEBI:67120RefChem:26006204-445-34-Nitrotoluene-2-sulphonic acid
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
Chemical ClassesNitrogen Compounds -> Nitrobenzesulfonic Acids
Color/FormPRISMS OR PLATES FROM WATER
SolubilityVERY SOL IN WATER, ALCOHOL, ETHER, CHLOROFORM
Flash PointFlash point > 133 °C
Melting Point133.5 °C
Physical Description
Other Solid; Dry Powder
Solid; [HSDB] Pale brown odorless crystalline powder; [MSDSonline]
Collision Cross Section138.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4026975]
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)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
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]
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.
Danger
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)
REACH registered substance: 4-nitrotoluene-2-sulphonic acid (EC: 204-445-3)
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.
Hazards SummaryA moderate skin irritant; A strong eye irritant, according to animal studies; Handled by workers as a wetcake so no dust is generated; Wetcake is corrosive to skin since it contains sulfuric acid; [IUCLID] May cause irritation; [MSDSonline]
Hazard Classes and Categories
Acute Tox. 4 (80.1%)
Acute toxicity (Oral) - Category 4
안전 데이터
- tsca
화학 및 산업
용도 및 제조
UsesUsed in the chemical industry as a coloring agent and intermediate; [IUCLID]
U.S. Production2023: <50,000 lb
General Manufacturing InformationBenzenesulfonic acid, 2-methyl-5-nitro-: ACTIVE
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
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하류 제품
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