2-히드라진벤조티아졸

2-Benzothiazolinone, hydrazone

HCID 11988CAS 615-21-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: NNc1nc2ccccc2s1
InChIKey: JYSUYJCLUODSLN-UHFFFAOYSA-N
분자식: C7H7N3S
평균 분자량: 165.22 g/mol
단동위원소 질량: 165.03606822

이름 및 식별자

우선 이름: 2-Benzothiazolinone, hydrazone
IUPAC: 1,3-benzothiazol-2-ylhydrazine
현지명: 2-히드라진벤조티아졸
영어명: 2-Hydrazinobenzothiazole
분자식: C7H7N3S
분자량: 165.22

이름 및 동의어

2-Hydrazinobenzothiazole615-21-42(3H)-Benzothiazolone, hydrazoneBenzothiazole, 2-hydrazino-2-Benzothiazolinone, hydrazoneJS4DO3CU7WDTXSID0060644RefChem:788712DTXCID50430532-Hydrazinylbenzo[d]thiazole2-Hydrazino-1,3-benzothiazoleBenzothiazolohydrazine

이름 더 보기

2-히드라진벤조티아졸2-하이드라진일벤조티아졸벤조티아졸, 2-하이드라지노-2-히드라지노벤조티아졸2 HzBTZ2-HzBTZAKOS B003351AKOS BC-3071IDO1 inhibitor 1IDO1-inhibitor-1AKOS BBS-00007373IFLAB-BB F0896-0067

Benzothiazol-2-ylhydrazine1,3-benzothiazol-2-ylhydrazineBenzothiazol-2-yl-hydrazineIDO1-IN-12-BENZOTHIAZOLYLHYDRAZINE2-hydrazinyl-1,3-benzothiazoleUSAF EK-3967MFCD00041849

데이터베이스 식별자

CAS: 615-21-4
PubChem CID: 11988
DTXSID: DTXSID0060644
ChEMBL: CHEMBL1933308
UNII: JS4DO3CU7W
EC Number: 210-416-6
Nikkaji: J41.952D

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 79.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 142

물리화학적 성질

녹는점: 198 · 198-202 °C (lit.)
끓는 점: 352.4 · 352.4±25.0 °C(Predicted)
밀도: 1.2404 · 1.2404 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
용해도: 뜨거운 메탄올에 대한 용해도는 거의 투명합니다.
산도 계수 (pKa): 2.81 · 2.81±0.20(Predicted)
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
InChI: InChI=1S/C7H7N3S/c8-10-7-9-5-3-1-2-4-6(5)11-7/h1-4H,8H2,(H,9,10)
InChIKey: JYSUYJCLUODSLN-UHFFFAOYSA-N
SMILES: S1C2=CC=CC=C2N=C1NN
EPA: 2 · 2(3H)-Benzothiazolone, hydrazone (615-21-4)

화학적 성질

slightly yellow to beige-green crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (91.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: 2(3H)-Benzothiazolone, hydrazone

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 3 (91.3%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DL4725000
ridadr: UN 2811 6.1/PG 3
HS 번호: 29342000
risk_code: 22-36/38
hazard_code: Xn,Xi
safety_code: 26-36
포장분류: III
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
함량 및 규제정보: 물질구분: 유독물질; 혼합물(제품)함량정보: 2-하이드라진일벤조티아졸 및:이를 25% 이상 함유한 혼합물
유해화학물질 필터링: 2018-1-863(신규화학물질)

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzothiazole, 2-hydrazinyl-: INACTIVE

응용 분야

용도It is employed in the spectrophotometric analysis determination of methenamine and its salts. It is also used in the detection and repair mechanism of Etheno-DNA adducts.