2-클로로-4,6-디메톡시-1,3,5-트리아진

2-Chloro-4,6-dimethoxy-1,3,5-triazine

HCID 18450CAS 3140-73-6

부분 구조 검색 유사 구조 찾기

기본 정보

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 Å²
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

GHS 분류

GHS Classification · 4건

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 · 2건

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.