3,5-Dimethylpyrazole (HCID 6210)

概要

3,5-Dimethylpyrazole is a member of pyrazoles.

名称と識別子

優先名称: 3,5-Dimethylpyrazole
IUPAC: 3,5-dimethyl-1H-pyrazole
現地名: 3,5-ジメチルピラゾール
英語名: 3,5-Dimethylpyrazole
分子式: C5H8N2
分子量: 96.13

名称と別名

3,5-Dimethylpyrazole67-51-61H-Pyrazole, 3,5-dimethyl-PYRAZOLE, 3,5-DIMETHYL-3,5 DMPTH 564U 6245H21N865K9JNSC-8729TRIXENE DP 8692DTXSID5058777TH-564

名称をさらに表示

3,5-ジメチルピラゾール3,5-ジメチル-1H-ピラゾール3,5-ジメチルピラゾル3,5‐ジメチルピラゾールDimethylPyrazole3,5-DIMETHYLPYRAZOLth564u6245TIMTEC-BB SBB004377,5-Dimethylpyrazole

U-6245RefChem:91615DTXCID1044853200-657-53,5-Dimethyl-1H-pyrazoleMFCD000052433,5-DwumetylopirazoluNSC 8729

データベース識別子

CAS: 67-51-6
PubChem CID: 6210
DTXSID: DTXSID5058777
ChEMBL: CHEMBL1828957
ChEBI: CHEBI:229331
UNII: H21N865K9J
EC Number: 200-657-5
Nikkaji: J41.163I

物性

構造計算による物性

XLogP: 1
極性表面積: 28.7 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 63.1

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Pyrazoles

SpringerMaterials PropertiesSchoenflies notation

Vapor Pressure0.14 [mmHg]

Physical Description · 2 件

CBI

White crystalline solid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 105 · 105-108 °C (lit.)
沸点: 218 °C · 218 °C (lit.)
比重(密度): 0 · 0,884 g/cm3
屈折率: 1.4739 · 1.4739 (estimate)
闪点: 210 °C · 210°C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 0.1 g/mL、透明 · メタノール: 0.1 g/mL、透明
酸解離定数(Pka): 15.12 · 15.12±0.10(Predicted)
外見: 結晶性粉末または結晶
色: 白～ほぼ白
PH: 6.7 · 6.7 (14g/l, H2O, 20℃)
水溶解度: 0.1 g/mL · 水、メタノール 0.1 g/mL に可溶。
BRN: 106325 · 106325
InChI: 1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)
InChIKey: SDXAWLJRERMRKF-UHFFFAOYSA-N
SMILES: Cc1cc(C)[nH]n1
LogP: 1.01 · 1.010
CAS データベース: 67 · 67-51-6(CAS DataBase Reference)
NISTの化学物質情報: 1 H-Pyrazole, · 1H-Pyrazole, 3,5-dimethyl-(67-51-6)
EPAの化学物質情報: 3 · 3,5-Dimethylpyrazole (67-51-6)

化学的性質

化学的特性White crystal powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 4.5% (10 of 220) of reports.

Warning

H302 (92.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 220 reports by companies from 22 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 · 4 件

Chemical: 1H-Pyrazole, 3,5-dimethyl-

1H-Pyrazole, 3,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Pyrazole, 3,5-dimethyl- 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: 01-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5791

1H-Pyrazole, 3,5-dimethyl-: 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 Summary · 1 件

Causes general anesthesia and ataxia in oral lethal-dose studies of mice; [RTECS] Prolonged or repeated exposure may cause liver injury; Suspected of being toxic to fertility or the developing child; [ECHA REACH Registrations] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and Categories · 2 件

Acute Tox. 4 (92.7%)

Acute toxicity (Oral) - Category 4

毒性情報

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

安全データ

wgk: 3
tsca: TSCA listed
rtecs: UQ6477600
hs_code: 29331990
risk_code: 22-36/37/38
化審法: (9)-605
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralSTOT RE 2
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

UsesUsed to formulate polymer preparations and compounds and to make plastic products and fine chemicals; [ECHA REACH Registrations]

U.S. Production2023: <75,000 lb

Industry UsesSolvent

General Manufacturing Information · 2 件

Miscellaneous Manufacturing

1H-Pyrazole, 3,5-dimethyl-: ACTIVE

応用分野

使用3,5-Dimethylpyrazole is used as intermediate for the manufacture of organic dyestuffs and photochemicals. Product Data Sheet

調製方法

純化方法Crystallise it from cyclohexane or water. [Barszez et al. J Chem Soc, Dalton Trans 2025 1986, Beilstein 23/5 V 110.]

上流・下流製品情報

上流原料

1H-Pyrazole, 3,5-dimethyl-1-[2-[(4-methylphenyl)sulfonyl]ethyl]-1-(4-methoxyphenyl)-3,5-dimethyl-1H-Pyrazole 3-アミノ-4,6-ジメチルチエノ[2,3-B]ピリジン-2-カルボン酸エチル 1-アリル-3,5-ジメチルピラゾール 1-(シアノアセチル)-3,5-ジメチル-1H-ピラゾール 3,5-ジメチル-4-ブロモ-1H-ピラゾールセミカルバジド塩酸塩ヒドラジン一水和物 2,3-ペンタンジオン

下流製品

(1,3,5-トリメチル-1H-ピラゾール-4-イル)メチルアミン 1,3,5-トリメチル-1H-ピラゾール-4-カルボン酸 1,3,5‐トリメチル‐1H‐ピラゾール‐4‐カルバルデヒド 4-ブロモ-1,3,5-トリメチル-1H-ピラゾール 1,3,5-トリメチル-1H-ピラゾール 1,3,5-トリメチル-1H-ピラゾール-4-カルボニルクロリド 3,5-ピラゾールジカルボン酸一水和物 3,5-ジメチル-1-ヒドロキシメチルピラゾール 1,4-シクロヘキサンジオンモノエチレンケタール 3,5-ピラゾールジカルボン酸ジエチル 3,5-ジメチル-1H-ピラゾール-4-アミン Benzenesulfonic acid, 3-[2-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-, sodium salt (1:1)

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3,5-ジメチルピラゾール

基本情報

概要