1-(클로로메틸)-1H-벤조트리아졸

1-(Chloromethyl)-1H-benzotriazole

HCID 3328222CAS 54187-96-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: ClCn1nnc2ccccc21
InChIKey: VSEROABGEVRIRY-UHFFFAOYSA-N
분자식: C7H6ClN3
평균 분자량: 167.59 g/mol
단동위원소 질량: 167.02502487

이름 및 식별자

우선 이름: 1-(Chloromethyl)-1H-benzotriazole
IUPAC: 1-(chloromethyl)benzotriazole
현지명: 1-(클로로메틸)-1H-벤조트리아졸
영어명: 1-(Chloromethyl)-1H-benzotriazole
분자식: C7H6ClN3
분자량: 167.6

이름 및 동의어

1-(Chloromethyl)-1H-benzotriazole54187-96-1DTXSID00391501RefChem:427451DTXCID10342362626-505-11-(chloromethyl)benzotriazole1-(chloromethyl)-1H-benzo[d][1,2,3]triazole1-(chloromethyl)-1H-1,2,3-benzotriazoleMFCD002166491-chloromethyl-1H-benzotriazole1-Chloromethylbenzotriazole

이름 더 보기

1-(클로로메틸)-1H-벤조트리아졸BUTTPARK 84\02-49Chloromethylbezotriazole1-(Chloromethyl)-1H-bezotriazole1-(Chloromethyl)-1H-benzotriazole 98%1-(Chloromethyl)-1H-benzotriazole >1-(CHLOROMETHYL)-1H-BENZOTRIAZOLE 98+%

1-(chlormethyl)-1h-benzotriazoleAKOS0062214761-(Chloromethyl)-1H-benzotriazole, 98%EN300-3038221H-Benzotriazole, 1-(chloromethyl)-FT-06907201-Chloromethyl benzotriazoleSCHEMBL189740

데이터베이스 식별자

CAS: 54187-96-1
PubChem CID: 3328222
DTXSID: DTXSID00391501
EC Number: 626-505-1
Nikkaji: J465.655E

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 30.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 142

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 136 · 136-139 °C(lit.)
끓는 점: 305.9 · 305.9±25.0 °C(Predicted)
밀도: 1.42 · 1.42±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): 1.13 · 1.13±0.30(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C7H6ClN3/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2
InChIKey: VSEROABGEVRIRY-UHFFFAOYSA-N
SMILES: N1(CCl)C2=CC=CC=C2N=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 2933.99.8290
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
포장분류: II
위험 등급: 8
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 1건

용도1-(Chloromethyl)-1H-benzotriazole can be used as a reactant: In Gewald cyclocondensation reactions. To prepare N-(benzotriazol-1-ylmethyl) heterocycles by reacting with nitrogen heterocycles. To synthesize palladium complexes for applications in Heck and Suzuki-Miyaura C-C coupling reactions. In the synthesis of 2,3-disubstituted benzofurans by treating with o-hydroxyphenyl ketones.