5-페닐-1H-테트라졸

5-Phenyl-1H-tetrazole

HCID 87425

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 18039-42-4
표준 SMILES: c1ccc(-c2nn[nH]n2)cc1
InChIKey: MARUHZGHZWCEQU-UHFFFAOYSA-N
분자식: C7H6N4
평균 분자량: 146.15 g/mol
단동위원소 질량: 146.05924619

이름 및 식별자

우선 이름: 5-Phenyl-1H-tetrazole
IUPAC: 5-phenyl-2H-tetrazole
현지명: 5-페닐-1H-테트라졸
영어명: 5-Phenyltetrazole
분자식: C7H6N4
분자량: 146.15

이름 및 동의어

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

이름 더 보기

5-페닐-1H-테트라졸phenyltetrazole5-PT1-Phenyl-1H-tetrazolema1623MA 1623expandex5ptAKOS B016094kempore50xpt

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 54.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 122

실험 및 물리화학적 성질

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]

물리화학적 성질

녹는점: 216 °C · 216 °C (dec.)(lit.)
끓는 점: 255.75 °C · 255.75°C (rough estimate)
밀도: 1.2955 · 1.2955 (rough estimate)
굴절률: 1.653 · 1.6530 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO, 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
산도 계수 (pKa): 4.28 · 4.28±0.10(Predicted)
색상: 흰색에서 거의 흰색
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
NIST: 1 H-Tetrazole, · 1H-Tetrazole, 5-phenyl-(18039-42-4)
EPA: 1 H-Tetrazole, · 1H-Tetrazole, 5-phenyl- (18039-42-4)

화학적 성질

white to almost white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: XF7538750
ridadr: UN 1325 4.1/PG III
독성: 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 번호: 29339900
risk_code: 22-44-11-36/37/38
hazard_code: Xn,Xi,F
safety_code: 36-37/39-26-16
포장분류: III
위험 등급: IRRITANT
기존화학 물질: 2010-3-4347
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야

용도5-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.

일반 설명Nucleophilic 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.