2-Amino-5-methylbenzenesulfonic acid (HCID 6934)

名称と識別子

優先名称: 2-Amino-5-methylbenzenesulfonic acid
IUPAC: 2-amino-5-methylbenzenesulfonic acid
現地名: p-トルイジン-2-スルホン酸
英語名: 4-Aminotoluene-3-sulfonic acid
分子式: C7H9NO3S
分子量: 187.22

名称と別名

88-44-82-Amino-5-methylbenzenesulfonic acid4-Aminotoluene-3-sulfonic acidPtmsptmsaP-TOLUIDINE-M-SULFONIC ACIDPTMSABenzenesulfonic acid, 2-amino-5-methyl-p-Toluidine-2-sulfonic Acid6-Amino-m-toluenesulfonic acidRed 4B acidm-Toluenesulfonic acid, 6-amino-4-Aminotoluene-3-sulphonic acid

名称をさらに表示

p-トルイジン-2-スルホン酸2-アミノ-5-メチルベンゼンスルホン酸2-アミノ-5-メチルベンゼン-1-スルホン酸3-メチル-6-アミノベンゼン-1-スルホン酸4-アミノトルエン-3-スルホン酸5-メチルオルタニル酸4B酸4-アミノ-3-トルエンスルホン酸6-アミノ-M-トルエンスルホン酸２アミノ５メチルベンゼンスルホン酸4-メチルアニリン-2-スルホン酸PTMS4B ACIDred4bacidCID1212310004B Acid, Puretoluidine-sulfonicacid5-Methylorthanilic acidM-TOLUENE SULPHONIC ACID

4-Methylaniline-2-sulfonic acidKyselina 4-toluidin-3-sulfonovaNSC 75446-Amino-m-toluenesulfonic acid (SO3H=1)CCRIS 2772DTXSID7026526EINECS 201-831-36-Amino-meta-toluenesulfonic acid (SO3H=1)

データベース識別子

CAS: 88-44-8
PubChem CID: 6934
DTXSID: DTXSID7026526
ChEMBL: CHEMBL2143677
UNII: FF86IBK68Z
EC Number: 201-831-3
Nikkaji: J9.671G

物性

構造計算による物性

XLogP: 0.9
極性表面積: 88.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 244

実験および物理化学的性質

Physical DescriptionCBI; Dry Powder

Collision Cross Section137.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7026526]

物理化学的性質

融点: 300 °C · 300 °C
沸点: 500 °C · 500°C (rough estimate)
比重(密度): 1.431 · 1.431
屈折率: 1.61 · 1.6100 (estimate)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: 20 ℃で可溶6g/L · 水：20℃で可溶6g/L
酸解離定数(Pka): -1.35 · -1.35±0.42(Predicted)
外見: powder to crystal
色: White to Light red to Green
水溶解度: 32 g/L · 32g/L(19℃)
BRN: 2211509 · 2211509
InChI: 1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
InChIKey: LTPSRQRIPCVMKQ-UHFFFAOYSA-N
SMILES: Cc1ccc(N)c(c1)S(O)(=O)=O
LogP: -0.67 at · -0.67 at 25℃
CAS データベース: 88 · 88-44-8(CAS DataBase Reference)
EPAの化学物質情報: 4 · 4-Aminotoluene-3-sulfonic acid (88-44-8)

化学的性質

化学的特性BEIGE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 67.1% (110 of 164) of all reports.

Danger

H314 (26.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 164 reports by companies from 6 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzenesulfonic acid, 2-amino-5-methyl-

Benzenesulfonic acid, 2-amino-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-amino-5-methyl- 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: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/13513

Hazard Classes and CategoriesSkin Corr. 1B (26.2%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: XT6320000
ridadr: UN 2585 8/PG 3
hs_code: 29214300
risk_code: 45-34-36
化審法: (3)-1978
hazard_code: T,C,Xi
safety_code: 53-26-27-28-36/37/39-45-28A
hazard_class: 8
packing_group: III
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

U.S. Production2023: 1,000,000 - <2,500,000 lb

Consumer UsesPigment

Industry UsesPigment

General Manufacturing Information · 2 件

Synthetic Dye and Pigment Manufacturing

Benzenesulfonic acid, 2-amino-5-methyl-: ACTIVE

応用分野 · 3 件

説明4-Aminotoluene-3-sulfonic acid is produced by baking p-toluidine sulfate at 180 ℃ and 97 – 101 mbar, dissolving the product in 3 % sodium hydroxide solution, and precipitating the free acid by adding concentrated hydrochloric acid.

使用4-Aminotoluene-3-sulfonic acid was used to investigate the enrichment of aminobenzoic acids and aminotoluenesulfonic acids using graphitized carbon black (GCB) by solid-phase extraction. It was also used in the synthesis of azobenzene derivatives.

一般的な説明4-Aminotoluene-3-sulfonic acid acts as Schiff base ligand and forms binary and ternary complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions.