2-Methyl-5-nitrobenzenesulfonic acid (HCID 8458)

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 Å²
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

Color/FormPRISMS OR PLATES FROM WATER

SolubilityVERY SOL IN WATER, ALCOHOL, ETHER, CHLOROFORM

Flash PointFlash point > 133 °C

Melting Point133.5 °C

Physical Description · 2 件

Other Solid; Dry Powder

Solid; [HSDB] Pale brown odorless crystalline powder; [MSDSonline]

Collision Cross Section138.7 Å² [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)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: メタノール（微量）、水（微量）
外見: 個体
酸解離定数(Pka): -1.14 · -1.14±0.33(Predicted)
色: ベリーダークブラウン
水溶解度: 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
CAS データベース: 121 · 121-03-9(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzenesulfonic acid, 2-methyl-5-nitro- (121-03-9)

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory Information · 4 件

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.

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 · 2 件

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

法規制情報

Regulatory Information · 4 件

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.

安全データ

tsca: TSCA listed
rtecs: DB7175000
ridadr: 3261
毒性: rat,LD50,oral,3710mg/kg (3710mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986.
hs_code: 2904.99.4700
risk_code: 34-41-43-36-22
化審法: (3)-2011
hazard_code: Xn
safety_code: 26-36/37/39-39-36/37
hazard_class: 8
packing_group: III
有毒物質データの: 121-03-9(Hazardous Substances Data)

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；2022: 100,000 - <250,000 lb；2021: 1,000,000 - <5,000,000 lb；2020: 1,000,000 - <5,000,000 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

ダイレクトエロ１１ 4,4'-ジアミノスチルベン-2,2'-ジスルホン酸 5-アミノ-2-メチルベンゼンスルホン酸 3-ニトロ-4-メチルベンゼンスルホン酸ぎ酸

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

補足説明

定義ChEBI: The arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4.

4-ニトロトルエン-2-スルホン酸

基本情報