4-ニトロトルエン-2-スルホン酸
2-Methyl-5-nitrobenzenesulfonic acid
基本情報
- CAS
121-03-9- 標準SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O- InChIKey
ZDTXQHVBLWYPHS-UHFFFAOYSA-N- 分子式
- C7H7NO5S
- 平均分子量
- 217.2 g/mol
- 単同位体質量
- 217.0044935
概要
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.
名称と識別子
- 優先名称
- 2-Methyl-5-nitrobenzenesulfonic acid
- IUPAC
- 2-methyl-5-nitrobenzenesulfonic acid
- 現地名
- 4-ニトロトルエン-2-スルホン酸
- 英語名
- 4-Nitrotoluene-2-sulfonic Acid
- 分子式
- C7H7NO5S
- 分子量
- 217.2
名称と別名
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
名称をさらに表示
4-ニトロトルエン-2-スルホン酸2-メチル-5-ニトロ-1-ベンゼンスルホン酸5-ニトロ-o-トルエンスルホン酸2-メチル-5-ニトロベンゼンスルホン酸p-ニトロトルエン-o-スルホン酸２メチル５ニトロベンゼンスルホン酸4-ニトロトルエン-2-スルホン酸水和物PNOTSA4-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
データベース識別子
- 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
物性
構造計算による物性
- XLogP
- 0.9
- 極性表面積
- 109 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
- 314
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 135 °C · 135°C
- 沸点
- 500 °C · 500°C (rough estimate)
- 比重(密度)
- 1.604 · 1.6040 (rough estimate)
- 蒸気圧
- 0 Pa · 0Pa at 20℃
- 屈折率
- 1.61 · 1.6100 (estimate)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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
危険有害性情報
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
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
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
応用分野
用途染料中間体
使用5-Nitro-o-toluenesulfonic Acid is a precursor to 4,4''-dinitrostilbene-2,2''-disulfonic acid in fluorescent whitener.
調製方法
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.
上流・下流製品情報
上流原料
下流製品
関連反応
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