4-ニトロトルエン-2-スルホン酸

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 · 2-METHYL-5-NITROBENZENESULFONIC ACID

https://huagongshe.com/ja/chemical/8458

識別子と物理属性

CAS No.	121-03-9
分子式	C7H7NO5S
平均分子量	217.2 g/mol
単同位体質量	217.0044935 g/mol
SMILES	Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIKey	ZDTXQHVBLWYPHS-UHFFFAOYSA-N
PubChem CID	8458
ChEMBL	CHEMBL3183957
ChEBI	CHEBI:67120
EC No.	204-445-3
DTXSID	DTXSID4026975
現地名	4-ニトロトルエン-2-スルホン酸

化学・物理的性質

XLogP	0.9
極性表面積	109
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
Color/Form	PRISMS OR PLATES FROM WATER
溶解度	VERY SOL IN WATER, ALCOHOL, ETHER, CHLOROFORMメタノール（微量）、水（微量）667g/L at 23℃
引火点	Flash point > 133 °C
融点	133.5 °C135°C
Physical Description	Other SolidDry Powder[HSDB] Pale brown odorless crystalline powder[MSDSonline]
Collision Cross Section	138.7 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4026975]
沸点	500°C (rough estimate)
密度	1.6040 (rough estimate)
蒸気圧	0Pa at 20℃
屈折率	1.6100 (estimate)
貯蔵条件	Sealed in dry,Room Temperature
外観・状態	個体
pKa（酸解離定数）	-1.14±0.33(Predicted)
色	ベリーダークブラウン
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	121-03-9(CAS DataBase Reference)
EPAの化学物質情報	Benzenesulfonic acid, 2-methyl-5-nitro- (121-03-9)

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 0.5% (1 of 221) of reports.DangerH302 (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.
規制情報	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/14674Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610Benzenesulfonic 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.

GHS 分類

This chemical does not meet GHS hazard criteria for 0.5% (1 of 221) of reports.DangerH302 (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.

規制情報

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/14674Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610Benzenesulfonic 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.

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.

製法・合成法

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.