2-아미노-4,5-디메틸-티오펜-3-카르보니트릴

2-Amino-4,5-dimethyl-thiophene-3-carbonitrile

HCID 290236CAS 4651-94-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1sc(N)c(C#N)c1C
InChIKey: DTDMOFLHHZZNFB-UHFFFAOYSA-N
분자식: C7H8N2S
평균 분자량: 152.22 g/mol
단동위원소 질량: 152.04081926

이름 및 식별자

우선 이름: 2-Amino-4,5-dimethyl-thiophene-3-carbonitrile
IUPAC: 2-amino-4,5-dimethylthiophene-3-carbonitrile
현지명: 2-아미노-4,5-디메틸-티오펜-3-카르보니트릴
영어명: 2-amino-4,5-dimethyl-thiophene-3-carbonitrile
분자식: C7H8N2S
분자량: 152.22

이름 및 동의어

4651-94-92-Amino-4,5-dimethyl-thiophene-3-carbonitrile2-amino-4,5-dimethyl-3-thiophenecarbonitrile2-Amino-3-cyano-4,5-dimethylthiopheneJ996EJ9NYY3-thiophenecarbonitrile, 2-amino-4,5-dimethyl-NSC-153327EC 610-309-8NSC 1533272,3-DIMETHYL-4-CYANO-5-AMINOTHIOPHENERefChem:464005610-309-8

이름 더 보기

2-아미노-4,5-디메틸-티오펜-3-카르보니트릴2-azanyl-4,5-dimethyl-thiophene-3-carbonitrile2-amino-4,5-dimethylthiophene-3-carbonitrile - [A86786]2-amino-4,5-dimethylthiophene-3-carbonitrile(SALTDATA: FREE)

2-amino-4,5-dimethylthiophene-3-carbonitrile2-amino-4,5-dimethylthiophen-3-carbonitrilMFCD007201892-Amino-4,5-dimethyl-3-thiophenecarbonitrile; 2-Amino-3-cyano-4,5-dimethylthiophene; NSC 153327NSC153327UNII-J996EJ9NYYMLS000388798SCHEMBL641581

데이터베이스 식별자

CAS: 4651-94-9
PubChem CID: 290236
DTXSID: DTXSID20302750
ChEMBL: CHEMBL1609344
UNII: J996EJ9NYY
EC Number: 610-309-8
Nikkaji: J284.262I

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 78.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 141 · 141-142 °C
끓는 점: 324.3 · 324.3±42.0 °C(Predicted)
밀도: 1.21 · 1.21±0.1 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 0.28 · 0.28±0.10(Predicted)
색상: 갈색
InChI: InChI=1S/C7H8N2S/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3
InChIKey: DTDMOFLHHZZNFB-UHFFFAOYSA-N
SMILES: C1(N)SC(C)=C(C)C=1C#N

화학적 성질

Yellow solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.