2-클로로-4,6-디메톡시-1,3,5-트리아진
2-Chloro-4,6-dimethoxy-1,3,5-triazine
기본 정보
- CAS
3140-73-6- 표준 SMILES
COc1nc(Cl)nc(OC)n1- InChIKey
GPIQOFWTZXXOOV-UHFFFAOYSA-N- 분자식
- C5H6ClN3O2
- 평균 분자량
- 175.57 g/mol
- 단동위원소 질량
- 175.01485411
이름 및 식별자
- 우선 이름
- 2-Chloro-4,6-dimethoxy-1,3,5-triazine
- IUPAC
- 2-chloro-4,6-dimethoxy-1,3,5-triazine
- 현지명
- 2-클로로-4,6-디메톡시-1,3,5-트리아진
- 영어명
- 2-Chloro-4,6-dimethoxy-1,3,5-triazine
- 분자식
- C5H6ClN3O2
- 분자량
- 175.57
이름 및 동의어
2-Chloro-4,6-dimethoxy-1,3,5-triazine3140-73-6EINECS 221-541-0DTXSID60185322EC 221-541-0NSC 46520RefChem:468788DTXCID70107813221-541-0chlorodimethoxytriazineMFCD000756071,3,5-Triazine, 2-chloro-4,6-dimethoxy-
이름 더 보기
2-클로로-4,6-디메톡시-1,3,5-트리아진CDMTCDMT 2-Chloro-4,6-diMethoxy-1,3,5-triazineAKOS 899952-CHLORO-4,6-DIMETHOXY-1,3,5-TRIAZINE 98%6-diMethoxy-15-triazine (CDMT)2-Chloro-4,6-dimetho
2-Chloro-4,6-dimethoxy-1,3,5-triazine (CDMT)6KB2H8FE5Q2-CHLORO-4,6-DIMETHOXY-S-TRIAZINE6-Chloro-2,4-dimethoxy-s-triazineNSC-46520STK764789SB737022-chloro-4,6-dimethoxy[1,3,5]triazine
데이터베이스 식별자
- CAS
3140-73-6- PubChem CID
- 18450
- DTXSID
DTXSID60185322- ChEMBL
CHEMBL1631172- UNII
- 6KB2H8FE5Q
- EC Number
- 221-541-0
- Nikkaji
- J33.215A
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 57.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 114
물리화학적 성질
- 녹는점
- 71 · 71-74 °C (lit.)
- 끓는 점
- 99 · 99-100 °C (1 mmHg)
- 밀도
- 1.7917 · 1.7917 (rough estimate)
- 증기압
- 5.8 Pa · 5.8Pa at 25℃
- 굴절률
- 1.587 · 1.5870 (estimate)
- 인화점
- 99 · 99-100°C/1mm
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 클로로포름, 메탄올에 용해됨
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 0.33 · 0.33±0.10(Predicted)
- 색상
- 흰색에서 거의 흰색
- 수용성
- 불용성
- BRN
- 148988 · 148988
- InChI
- 1S/C5H6ClN3O2/c1-10-4-7-3(6)8-5(9-4)11-2/h1-2H3
- InChIKey
- GPIQOFWTZXXOOV-UHFFFAOYSA-N
- SMILES
- COc1nc(Cl)nc(OC)n1
- LogP
- 2.105 at · 2.105 at 25℃
화학적 성질
white to almost white crystalline powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (53.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 111 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 01-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33918
Hazard Classes and CategoriesAcute Tox. 4 (53.2%)
안전 데이터
- wgk
- 3
- ridadr
- UN3077
- HS 번호
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37-36
- Hazard Classifications
- Aquatic Chronic 2Eye Dam. 1Skin Corr. 1BSkin Sens. 1
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
응용 분야
용도2-Chloro-4,6-dimethoxy-1,3,5-triazine is used as a peptide coupling agent for the purification of peptides. It is used in the synthesis of 4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride through coupling with N-methylmorpholine in tetrahydrofuran. Further, it plays an important role in the production of bis(4,6-dimethoxy-1,3,5-triazin-2-yl) ether, through reaction with 2-hydroxy-4,6-dimethoxy-1,3,5-triazine. In addition to this, it is involved in the preparation of 2-(4,6-dimethoxy-1,3,5-triazinyl)trialkylammonium salts through reaction with various tertiary amines.
일반 설명2-Chloro-4,6-dimethoxy-1,3,5-triazine is a stable, yet highly reactive, peptide coupling agent. It is reported as useful coupling reagent for the purification of peptides. Catalytic amide-forming reactions of 2-chloro-4,6-dimethoxy-1,3,5-triazine has been reported. Procedure for the preparation of multikilogram quantities of 2-chloro-4,6-dimethoxy-1,3,5-triazine has been reported.
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