2-아미노-6-(트리플루오로메틸)벤조티아졸

2-Amino-6-(trifluoromethyl)benzothiazole

HCID 2735955CAS 777-12-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: WEDYEBJLWMPPOK-UHFFFAOYSA-N
분자식: C8H5F3N2S
평균 분자량: 218.2 g/mol
단동위원소 질량: 218.01255382

이름 및 식별자

우선 이름: 2-Amino-6-(trifluoromethyl)benzothiazole
IUPAC: 6-(trifluoromethyl)-1,3-benzothiazol-2-amine
현지명: 2-아미노-6-(트리플루오로메틸)벤조티아졸
영어명: 2-Amino-6-(trifluoromethyl)benzothiazole
분자식: C8H5F3N2S
분자량: 218.2

이름 및 동의어

2-Amino-6-(trifluoromethyl)benzothiazoleRefChem:464701625-369-0777-12-86-(trifluoromethyl)benzo[d]thiazol-2-amine6-(trifluoromethyl)-1,3-benzothiazol-2-amine2-amino-6-(trifluoromethyl)-1,3-benzothiazoleMFCD002695972-amino-6-trifluoromethylbenzothiazole2-Amino-6-(trifluoromethyl)-1,3-benzothiazolCHEMBL4423846-(trifluoromethyl)benzothiazole-2-ylamine

이름 더 보기

2-아미노-6-(트리플루오로메틸)벤조티아졸BUTTPARK 13\02-106-trifluoroMethyl-2-aMinobenzothiazole2-Amino-6-(trifluoromethyl)benzothiazole >2-Amino-6-(trifluoromethyl)benzothiazole 96%

2-BENZOTHIAZOLAMINE, 6-(TRIFLUOROMETHYL)-6-Trifluoromethyl-benzothiazol-2-ylamine3wk8SCHEMBL1417399DTXSID403710442-amino-6-trifluoromethylbenzthiazole6-trifluoromethyl-2-benzothiazolamineBDBM50002341

데이터베이스 식별자

CAS: 777-12-8
PubChem CID: 2735955
DTXSID: DTXSID40371044
ChEMBL: CHEMBL442384
EC Number: 625-369-0
Nikkaji: J520.031H

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 67.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 221

물리화학적 성질

녹는점: 120 · 120-124 °C
끓는 점: 306.7 · 306.7±52.0 °C(Predicted)
밀도: 1.536 · 1.536±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 2.52 · 2.52±0.10(Predicted)
색상: Light orange to Yellow to Green
InChI: InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
InChIKey: WEDYEBJLWMPPOK-UHFFFAOYSA-N
SMILES: S1C2=CC(C(F)(F)F)=CC=C2N=C1N

화학적 성질

Light yellow to yellow solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H300 (84.8%): Fatal 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 2 (84.8%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29342000
risk_code: 36/37/38-25
hazard_code: Xi,T
safety_code: 26-36/37/39-45
포장분류: Ⅲ
위험 등급: 6.1
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials