2-아미노-5-트리플루오로메틸-1,3,4-티아디아졸

1,3,4-Thiadiazol-2-amine, 5-(trifluoromethyl)-

HCID 82634CAS 10444-89-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Nc1nnc(C(F)(F)F)s1
InChIKey: LTEUXHSAYOSFGQ-UHFFFAOYSA-N
분자식: C3H2F3N3S
평균 분자량: 169.13 g/mol
단동위원소 질량: 168.99215272

이름 및 식별자

우선 이름: 1,3,4-Thiadiazol-2-amine, 5-(trifluoromethyl)-
IUPAC: 5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
현지명: 2-아미노-5-트리플루오로메틸-1,3,4-티아디아졸
영어명: 2-Amino-5-trifluoromethyl-1,3,4-thiadiazole
분자식: C3H2F3N3S
분자량: 169.13

이름 및 동의어

10444-89-05-(Trifluoromethyl)-1,3,4-thiadiazol-2-amine2-Amino-5-trifluoromethyl-1,3,4-thiadiazole2-Amino-5-(trifluoromethyl)-1,3,4-thiadiazole1,3,4-Thiadiazol-2-amine, 5-(trifluoromethyl)-EINECS 233-930-2NSC 2316551,3,4-Thiadiazole, 2-amino-5-(trifluoromethyl)-DTXSID4065078RefChem:412393DTXCID4032879233-930-2

이름 더 보기

2-아미노-5-트리플루오로메틸-1,3,4-티아디아졸AKOS B014674AKOS BC-3114BUTTPARK 44\03-71AKOS BBS-000045802-Amino-5-trifluoromethyl-1,3,4-triazole2-Amino-5-trifluormethyl-1,3,4-thiadiazol2-Amino-5-(trifluoromethyl)-1,3,4-thiazole4-thiadiazol-2-amine,5-(trifluoromethyl)-3

MFCD000031095-Trifluoromethyl-[1,3,4]thiadiazol-2-ylamineEN300-31423F3143-00975-(trifluoromethyl)-1,3,4-thiadiazole-2-ylamineNSC231655Maybridge1_003448MLS001004764

데이터베이스 식별자

CAS: 10444-89-0
PubChem CID: 82634
DTXSID: DTXSID4065078
ChEMBL: CHEMBL1311331
EC Number: 233-930-2
Nikkaji: J212.400I

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 80 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 127

실험 및 물리화학적 성질

Solubility17 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 220 · 220-225 °C
끓는 점: 182.2 · 182.2±50.0 °C(Predicted)
밀도: 1.672 · 1.672±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
용해도: 0.25 g/10mL, · 메탄올: 용해성0.25g/10mL, 투명, 무색
물리적 상태: powder to crystal
산도 계수 (pKa): 0.3 · 0.30±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 513140 · 513140
InChI: InChI=1S/C3H2F3N3S/c4-3(5,6)1-8-9-2(7)10-1/h(H2,7,9)
InChIKey: LTEUXHSAYOSFGQ-UHFFFAOYSA-N
SMILES: S1C(C(F)(F)F)=NN=C1N
EPA: 1 · 1,3,4-Thiadiazol-2-amine, 5-(trifluoromethyl)- (10444-89-0)

화학적 성질

white to off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.