CAS 18039-42-4 5-Phenyl-1H-tetrazole (HCID 87425)

名称と識別子

優先名称: 5-Phenyl-1H-tetrazole
IUPAC: 5-phenyl-2H-tetrazole
現地名: 5-フェニルテトラゾール
英語名: 5-Phenyltetrazole
分子式: C7H6N4
分子量: 146.15

名称と別名

5-Phenyl-1H-tetrazole18039-42-45-Phenyl-2H-tetrazole5-Phenyltetrazole1H-Tetrazole, 5-phenyl-2H-Tetrazole, 5-phenyl-Expandex 5PTExpandex OX 5PTKempore 50XPT5-Phenyltetrazole (VAN)Tetrazole, 5-phenyl-DTXSID6044858

名称をさらに表示

5-フェニルテトラゾールケンポール50XPT5-フェニル-2H-テトラゾール5-フェニル-1H-テトラゾールエクスパンデックスOK-5PTエクスパンデックス5PT5-フェニル-1H-テトラゾ-ル5‐フェニルテトラゾール5-フェニル-3H-テトラゾール5-フェニル-1H-1,2,3,4-テトラゾールphenyltetrazole5-PT1-Phenyl-1H-tetrazolema1623MA 1623expandex5ptAKOS B016094kempore50xpt

EINECS 241-950-8UNII-L66K25GN4VNSC 11138NSC-11138L66K25GN4V5-Phenyl(1H)tetrazoleDTXCID4024858RefChem:103385

データベース識別子

CAS: 18039-42-4
PubChem CID: 87425
DTXSID: DTXSID6044858
ChEMBL: CHEMBL39261
UNII: L66K25GN4V
EC Number: 241-950-8
Nikkaji: J111.262G

物性

構造計算による物性

XLogP: 1.1
極性表面積: 54.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 122

実験および物理化学的性質

LogP1.5

Solubility3.2 [ug/mL] (The mean of the results at pH 7.4)

Collision Cross Section127.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6044858]

物理化学的性質

融点: 216 °C · 216 °C (dec.)(lit.)
沸点: 255.75 °C · 255.75°C (rough estimate)
比重(密度): 1.2955 · 1.2955 (rough estimate)
屈折率: 1.653 · 1.6530 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO、メタノール（微量）
外見: 結晶性粉末
酸解離定数(Pka): 4.28 · 4.28±0.10(Predicted)
色: 白～ほぼ白
InChI: InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
InChIKey: MARUHZGHZWCEQU-UHFFFAOYSA-N
SMILES: N1=C(C2=CC=CC=C2)N=NN1
CAS データベース: 18039 · 18039-42-4(CAS DataBase Reference)
NISTの化学物質情報: 1 H-Tetrazole, · 1H-Tetrazole, 5-phenyl-(18039-42-4)
EPAの化学物質情報: 1 H-Tetrazole, · 1H-Tetrazole, 5-phenyl- (18039-42-4)

化学的性質

化学的特性white to almost white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (99.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 160 reports by companies from 8 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1H-Tetrazole, 5-phenyl-

Status: Active Update: 23-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22464

1H-Tetrazole, 5-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (99.4%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: XF7538750
ridadr: UN 1325 4.1/PG III
毒性: mouse,LD50,oral,890mg/kg (890mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDLUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. OTS0570992,
hs_code: 29339900
risk_code: 22-44-11-36/37/38
化審法: (5)-6042
消防法: 危-5-II
hazard_code: Xn,Xi,F
safety_code: 36-37/39-26-16
hazard_class: IRRITANT
packing_group: III
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information2H-Tetrazole, 5-phenyl-: ACTIVE

応用分野

使用5-Phenyl-1H-tetrazole can be used as an etching solution composing metal wire layer to improve the production efficiency of panel manufacturing and cost reduction.

一般的な説明Nucleophilic substitution reactions on 1,4-dimethoxybenzene and 1,3,5-trimethoxybenzene by the anions of 5-phenyl-1H-tetrazole has been investigated by paired electrosynthesis.