기본 정보
- 표준 SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)[O-])c1.[Na+]- InChIKey
LJRGBERXYNQPJI-UHFFFAOYSA-M- 분자식
- C6H4NNaO5S
- 평균 분자량
- 225.16 g/mol
- 단동위원소 질량
- 224.97078751
개요
The CIR Expert Panel concludes that the data available on Sodium m-Nitrobenzenesulfonate are insufficient to support the safety of this ingredient as used in cosmetic products.
이름 및 식별자
- 우선 이름
- Sodium 3-nitrobenzenesulfonate
- IUPAC
- sodium 3-nitrobenzenesulfonate
- 현지명
- 3-나이트로벤젠설폰산 나트륨 염
- 영어명
- Sodium 3-nitrobenzenesulphonate
- 분자식
- C6H4NNaO5S
- 분자량
- 225.15
이름 및 동의어
127-68-4SODIUM 3-NITROBENZENESULFONATE3-Nitrobenzenesulfonic acid sodium saltSodium m-nitrobenzenesulfonateTiskan [Czech]LudigolNacanLudigol F,60TiskanBenzenesulfonic acid, 3-nitro-, sodium saltDTXSID20270483-Nitrobenzenesulfonic acid, sodium salt
이름 더 보기
3-나이트로벤젠설폰산나트륨염3-나이트로벤젠설폰산나트륨염소듐m-나이트로벤젠설포네이트3-나이트로벤젠설폰산, 소듐 염벤젠설포네이트, 3-나이트로-, 소듐벤젠설포네이트, M-나이트로-, 소듐벤젠설폰산, 3-나이트로-, 소듐 염벤젠설폰산, 3-나이트로-, 소듐 염 (1:1)벤젠설폰산, m-나이트로-, 소듐 염소듐 3-나이트로벤젠설포네이트소듐 3-나이트로페닐설포네이트소듐 m-나이트로벤젠설포네이트RESIST SALT3-Nitrobenzenesulfonate3-nitrobenzenesulphonateM-nitrobenzene sodiuM sulphonatesodium 3-nitrobenzene-1-sulfonate
HSDB 5614m-Nitrobenzenesulfonic acid, sodium saltNSC 9795EINECS 204-857-3Nitrobenzen-m-sulfonan sodnyUNII-1F11SXJ4C6Nitrobenzen-m-sulfonan sodny [Czech]m-Nitrobenzenesulfonic acid sodium salt
데이터베이스 식별자
- CAS
127-68-4- PubChem CID
- 31389
- DTXSID
DTXSID2027048- ChEMBL
CHEMBL3188704- UNII
- 1F11SXJ4C6
- EC Number
- 204-857-3
물성
구조 계산 물성
- 극성 표면적
- 111 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 274
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Nitrobenzesulfonic Acids
Cosmetics
Cosmetic ingredients (Sodium m-Nitrobenzenesulfonate) -> CIR (Cosmetic Ingredient Review)
Viscosity controlling
Melting Point350 °C
Physical Description
Other Solid; Dry Powder; Large Crystals; Dry Powder; Large Crystals; Liquid; Other Solid
Solid; [IUCLID] Slightly yellow powder; [MSDSonline]
물리화학적 성질
- 녹는점
- 350 °C · 350 °C
- 끓는 점
- 217.5 °C · 217.5°C
- 밀도
- 0.45 g/cm3 · 0.45 g/cm3 (20 °C)
- 증기압
- 10.3 Pa · 10.3Pa at 25℃
- 인화점
- 100 °C · 100 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 50 mg/mL, · 물: 용해성 50mg/mL, 투명하거나 약간 흐릿함, 희미한 노란색~노란색
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 0 · 0[at 20 ℃]
- 색상
- 연노랑
- 수소이온지수(pH)
- 8 · 8 (50g/l, H2O, 23℃)
- 수용성
- 200 g/L · 200g/L(20℃)
- BRN
- 3639982 · 3639982
- 안정성
- 안정적인. 흡습성. 강한 산화제와 호환되지 않습니다.
- 화장품 원료 기능
- 점도 조절
- InChI
- 1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1
- InChIKey
- LJRGBERXYNQPJI-UHFFFAOYSA-M
- SMILES
- [Na+].[O-][N+](=O)c1cccc(c1)S([O-])(=O)=O
- LogP
- -2.61 at · -2.61 at 25℃
- EPA
- 3 · Sodium 3-Nitrobenzenesulfonate (127-68-4)
화학적 성질
solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 7.5% (54 of 724) of reports.
Warning
H317 (92.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
유해성 정보
Regulatory Information
Chemical: Benzenesulfonic acid, 3-nitro-, sodium salt
Benzenesulfonic acid, 3-nitro-, sodium salt (1:1) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 3-nitro-, sodium salt (1:1) 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: 09-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/15792
3-Nitrobenzenesulphonic acid sodium salt: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause skin sensitization after prolonged contact, based on animal studies; [IUCLID] An eye irritant; May cause skin sensitization; [MSDSonline]
Hazard Classes and Categories
Skin Sens. 1 (92.5%)
Eye irritation - category 2
Serious eye damage/eye irritation - Category 2
Eye Irrit. 2
안전 및 보호
Protective Action Criteria (PAC)
33 [mg/m3]
360 [mg/m3]
2200 [mg/m3]
독성 정보
Toxicity Summary
The CIR Expert Panel concludes that the data available on Sodium m-Nitrobenzenesulfonate are insufficient to support the safety of this ingredient as used in cosmetic products.
Ingredients for which the data are insufficient and their use in cosmetics is not supported
Toxicity DataLC50 (rat) > 5,100 mg/m3/4h
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- DB7195000
- 독성
- LD50 orally in Rabbit: > 2000 mg/kg
- HS 번호
- 29049085
- risk_code
- 36-43
- hazard_code
- Xi
- safety_code
- 24-26-37
- 기존화학 물질
- KE-25973
- 자연 발화 온도
- 355 °C
- Hazard Classifications
- Eye Irrit. 2Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 127-68-4(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
CIR ingredient: Sodium m-Nitrobenzenesulfonate
Used as antireduction agent; [HSDB] Used in chemical, electrical/electronics, photographic, and textile processing industries (coloring, electroplating, fixing, oxidizing, and surface-active agent); [IUCLID]
Electroplating [Category: Plate]
ANTIREDUCTION AGENT
U.S. Production2023: 1,000,000 - <2,500,000 lb
Consumer UsesCatalyst
Industry UsesPlating agent
Use ClassificationCosmetics -> Viscosity controlling
General Manufacturing Information
Paint and Coating Manufacturing
Benzenesulfonic acid, 3-nitro-, sodium salt (1:1): ACTIVE
응용 분야
용도Sodium 3-nitrobenzenesulfonate is a reagent in the synthesis of azetidinyl ketolides for treatment of susceptible and multidrug resistant community-acquired respiratory tract infections.
상·하류 제품 정보
상류 원료
하류 제품
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