基本情報
- 標準SMILES
NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1- InChIKey
SPZGXONNVLTQDE-UHFFFAOYSA-N- 分子式
- C6H5ClN2O4S
- 平均分子量
- 236.63 g/mol
- 単同位体質量
- 235.96585532
名称と識別子
- 優先名称
- 4-Chloro-3-nitrobenzenesulfonamide
- IUPAC
- 4-chloro-3-nitrobenzenesulfonamide
- 現地名
- 3-ニトロ-4-クロロベンゼンスルホンアミド
- 英語名
- 4-Chloro-3-nitrobenzenesulfonamide
- 分子式
- C6H5ClN2O4S
- 分子量
- 236.63
名称と別名
名称をさらに表示
データベース識別子
- CAS
97-09-6- PubChem CID
- 7324
- DTXSID
DTXSID8052649- ChEMBL
CHEMBL51663- UNII
- 2O1T5ZXF22
- EC Number
- 202-559-8
- Nikkaji
- J30.819F
物性
構造計算による物性
- XLogP
- 0.8
- 極性表面積
- 114 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 1
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 320
実験および物理化学的性質
LogP
log Kow = 0.66
1.91
物理化学的性質
- 融点
- 25 · 25-35 °C
- 沸点
- 175 · 175-176 °C
- 比重(密度)
- 1.5966 · 1.5966 (rough estimate)
- 屈折率
- 1.6 · 1.6000 (estimate)
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 酸解離定数(Pka)
- 9.28 · 9.28±0.60(Predicted)
- 外見
- crystalline powder
- 色
- White to off white
- 水溶解度
- 224.8 mg/L · 224.8mg/L(15℃)
- Henry's Law Constant
- 8.2 · 8.2×103 mol/(m3Pa) at 25℃, HSDB (2015)
- InChI
- InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13)
- InChIKey
- SPZGXONNVLTQDE-UHFFFAOYSA-N
- SMILES
- C1(S(N)(=O)=O)=CC=C(Cl)C([N+]([O-])=O)=C1
- CAS データベース
- 97 · 97-09-6(CAS DataBase Reference)
- EPAの化学物質情報
- 4 · Benzenesulfonamide, 4-chloro-3-nitro- (97-09-6)
安全と法規制
GHS分類
GHS Classification
Warning
H315 (96.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazards Summary
Used therapeutically, sulfonamides can cause a range of hypersensitivity reactions including rashes and injury to the liver and kidneys; Methemoglobinemia has been reported after overdose; [HSDB] An irritant; May cause skin sensitization; [MSDSonline]
安全と保護具
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
毒性情報
Environmental Fate
TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 54(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that 4-chloro-3-nitrobenzenesulfonamide should have very high mobility in soil(SRC). Volatilization of 4-chloro-3-nitrobenzenesulfonamide should not be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 1.2X10-9 atm-cu m/mole(4,SRC), or from dry soil surfaces(SRC) based on an estimated vapor pressure of 1.8X10-6 mm Hg(5,SRC). Insufficient data are available to determine the rate or importance of biodegradation of 4-chloro-3-nitrobenzenesulfonamide in soil(SRC).
AQUATIC FATE: An estimated Koc value of 54(SRC), determined from an experimental log Kow(1) and a recommended regression-derived equation(2), indicates that 4-chloro-3-nitrobenzenesulfonamide should not adsorb to suspended solids and sediment(SRC) in the water(2,SRC). 4-Chloro-3-nitrobenzenesulfonamide would be essentially non-volatile from water surfaces based on an estimated Henry's Law constant of 1.2X10-9 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). An estimated BCF value of 1.9(2,SRC), from an experimental log Kow(1), suggests that 4-chloro-3-nitrobenzenesulfonamide will not bioconcentrate in aquatic organisms(SRC) according to a recommended classification scheme(4). Insufficient data are available to determine the rate or importance of biodegradation of 4-chloro-3-nitrobenzenesulfonamide in water(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 4-chloro-3-nitrobenzenesulfonamide, which has an estimated vapor pressure of 1.8X10-6 mm Hg at 25 °C(2,SRC) will exist as both a vapor and particulate in the ambient atmosphere. Vapor-phase 4-chloro-3-nitrobenzenesulfonamide is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 438 days(3,SRC). Particulate-phase 4-chloro-3-nitrobenzenesulfonamide may be physically removed from the air by wet and dry deposition(SRC).
Soil Adsorption/Mobility
The Koc of 4-chloro-3-nitrobenzenesulfonamide is estimated as approximately 54(SRC), using an experimental log Kow of 0.66(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 4-chloro-3-nitrobenzenesulfonamide should have very high mobility in soil(SRC).
Environmental Bioconcentration
An estimated BCF value of 1.9 was calculated for 4-chloro-3-nitrobenzenesulfonamide(SRC), using an experimental log Kow of 0.66(1) and a recommended regression-derived equation(2). According to a recommended classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms will not be an important fate process(SRC).
Volatilization from Water/Soil
The Henry's Law constant for 4-chloro-3-nitrobenzenesulfonamide is estimated as 1.2X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 4-chloro-3-nitrobenzenesulfonamide will be essentially nonvolatile from water surfaces(2,SRC). 4-Chloro-3-nitrobenzenesulfonamide's vapor pressure, 1.8X10-6 mm Hg(3,SRC) and Henry's Law constant(1,SRC) indicate that volatilization from dry or moist soil should not occur(SRC).
Environmental Abiotic Degradation
The rate constant for the vapor-phase reaction of 4-chloro-3-nitrobenzenesulfonamide with photochemically produced hydroxyl radicals has been estimated as 3.8X10-14 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 438 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC).
Environmental Fate/Exposure Summary
4-Chloro-3-nitrobenzenesulfonamide's production and use as a dye intermediate may result in its release to the environment through various waste streams. If released to soil, 4-chloro-3-nitrobenzenesulfonamide should have very high mobility. Volatilization of 4-chloro-3-nitrobenzenesulfonamide should not be important from moist or dry soil surfaces. Insufficient data are available to determine the rate or importance of biodegradation of 4-chloro-3-nitrobenzenesulfonamide in soil or water. If released to water, 4-chloro-3-nitrobenzenesulfonamide should not adsorb to suspended solids and sediment. 4-Chloro-3-nitrobenzenesulfonamide would be essentially non-volatile from water surfaces. An estimated BCF value of 1.9 suggests that 4-chloro-3-nitrobenzenesulfonamide will not bioconcentrate in aquatic organisms. If released to the atmosphere, 4-chloro-3-nitrobenzenesulfonamide will exist as both a vapor and particulate. Vapor-phase 4-chloro-3-nitrobenzenesulfonamide is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 438 days. Particulate-phase 4-chloro-3-nitrobenzenesulfonamide may be physically removed from the air by wet and dry deposition. (SRC)
安全データ
- tsca
- TSCA listed
- hs_code
- 2935909099
- hazard_code
- Xi
- hazard_note
- Irritant
- 有毒物質データの
- 97-09-6(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used as a chemical intermediate for azo dyes; [HSDB]
CHEMICAL INTERMEDIATE FOR AZO DYES
Dye intermediate
U.S. Production
(1972) 2.3X10+8 GRAMS
(1975) 7.90X10+7 GRAMS
(1976) 3.16X10+5 kg
上流・下流製品情報
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下流製品
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