5-Nitrothiophene-2-carbonitrile

HCID 519294CAS 16689-02-4

기본 정보

표준 SMILES: N#Cc1ccc([N+](=O)[O-])s1
InChIKey: FLYONFCGDKAMIH-UHFFFAOYSA-N
분자식: C5H2N2O2S
평균 분자량: 154.15 g/mol
단동위원소 질량: 153.9836983

이름 및 식별자

우선 이름: 5-Nitrothiophene-2-carbonitrile
IUPAC: 5-nitrothiophene-2-carbonitrile
영어명: 5-Nitrothiophene-2-carbonitrile
분자식: C5H2N2O2S
분자량: 154.15

이름 및 동의어

5-Nitrothiophene-2-carbonitrile16689-02-4DTXSID10333957RefChem:103281DTXCID50285047623-748-5FLYONFCGDKAMIH-UHFFFAOYSA-N5-Nitro-2-thiophenecarbonitrile2-Thiophenecarbonitrile, 5-nitro-MFCD000524015-Nitrothiophene-2-carbonitirileMaybridge1_005980

이름 더 보기

5-Nitro-2-cyanothiopheneAKOS 92290BUTTPARK 121\04-205-CYANO-2-NITROTHIOPHENE2-Nitrothiophene-5-carbonitrile2-Thiophenecarbonitrile,5-nitro-5-Nitrothiophene-2-carbonitrile 98%

SCHEMBL2223275-nitrothiophen-2-carbonitrileHMS558H185-nitro-thiophene-2-carbonitrileAC-26755SY0119872-Cyano-5-nitrothiophene5-nitro-2-thiophene

데이터베이스 식별자

CAS: 16689-02-4
PubChem CID: 519294
DTXSID: DTXSID10333957
ChEMBL: CHEMBL2323851
EC Number: 623-748-5
Nikkaji: J350.589H

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 97.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 192

물리화학적 성질

녹는점: 42 · 42-46 °C
끓는 점: 273.9 · 273.9±25.0 °C(Predicted)
밀도: 1.5 · 1.50±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
BRN: 123934 · 123934
InChI: InChI=1S/C5H2N2O2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H
InChIKey: FLYONFCGDKAMIH-UHFFFAOYSA-N
SMILES: C1(C#N)SC([N+]([O-])=O)=CC=1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (89.1%)

안전 데이터

wgk: 3
ridadr: UN 3439 6.1/PG 3
HS 번호: 29349990
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-36/37/39
포장분류: III
위험 등급: 6.1
F 고인화성물질: 10-13-23
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects