기본 정보
- CAS
2002-03-1- 표준 SMILES
Nc1nnc(-c2ccccc2)s1- InChIKey
UHZHEOAEJRHUBW-UHFFFAOYSA-N- 분자식
- C8H7N3S
- 평균 분자량
- 177.23 g/mol
- 단동위원소 질량
- 177.03606822
개요
structure in first source
이름 및 식별자
- 우선 이름
- 2-Amino-5-phenyl-1,3,4-thiadiazole
- IUPAC
- 5-phenyl-1,3,4-thiadiazol-2-amine
- 현지명
- 2-아미노-5-페닐-134-티아디아졸96
- 영어명
- 2-Amino-5-phenyl-1 3 4-thiadiazole 96
- 분자식
- C8H7N3S
- 분자량
- 177.23
이름 및 동의어
2-Amino-5-phenyl-1,3,4-thiadiazoleRefChem:1033805-Phenyl-1,3,4-thiadiazol-2-amine2002-03-11,3,4-Thiadiazol-2-amine, 5-phenyl-5-Phenyl-[1,3,4]thiadiazol-2-ylamineMFCD00205278NSC 6772-amino-5-phenyl-1,3,4-thiadiazolCambridge id 5314822MLS000532026DTXSID80277076
이름 더 보기
2-아미노-5-페닐-134-티아디아졸962-Amino-5-phenyl-1,3,4-thiazole5-Phenyl-2-amino-1,3,4-thiadiazole5-Phenyl-1,3,4-thiadiazole-2-amine2-Amino-5-phenyl-1 3 4-thiadiazole 962-Amino-5-phenyl-1,3,4-thiadiazole,97%2-AMino-5-phenyl-1,3,4-thiadiazole 96%
2-amino-5-phenyl-[1,3,4]thiadiazole2-amino-5-phenyl-[1,3,4]-thiadiazole5-Phenyl-1,3,4-thiadiazole-2-yl-amineSR-01000632959-15-phenyl-1,3,4-thiadiazole-2-ylamineNSC677Oprea1_322838Oprea1_655385
데이터베이스 식별자
- CAS
2002-03-1- PubChem CID
- 219408
- DTXSID
DTXSID80277076
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 80 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 147
실험 및 물리화학적 성질
SpringerMaterials PropertiesChemical structure
물리화학적 성질
- 녹는점
- 223 · 223-227 °C(lit.)
- 끓는 점
- 359 · 359.0±25.0 °C(Predicted)
- 밀도
- 1.333 · 1.333±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C, protect from light
- 용해도
- soluble in Dimethylformamide
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 2.9 · 2.90±0.10(Predicted)
- 색상
- 흰색에서 노란색, 주황색으로
- InChI
- InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
- InChIKey
- UHZHEOAEJRHUBW-UHFFFAOYSA-N
- SMILES
- S1C(C2=CC=CC=C2)=NN=C1N
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): 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 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 CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2934999090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도2-Amino-5-phenyl-1,3,4-thiadiazole may be used for the synthesis of 1,3,4-thiadiazole derivatives.
일반 설명2-Amino-5-phenyl-1,3,4-thiadiazole on condensation with benzaldehyde (SPT), 4-nitrobenzaldehyde (SNT), 4-methoxybenzaldehyde (SMT), 2-hydroxybenzaldehyde (SSTH) or 2-hydroxyacetophenone affords Schiff′s bases. Its molecular geometry and vibrational frequencies have been evaluated using the Hartree-Fock and density functional method (B3LYP). 2-Amino-5-phenyl-1,3,4-thiadiazole has been reported to inhibit the corrosion of mild steel in 0.5M H2SO4 and 1.0M HCl. Corrosion inhibition has been examined using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS).
공급사63 곳
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