tert-부틸2-(클로로메틸)-1H-벤즈이미다졸-1-카르복실레이트

tert-Butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate

HCID 15829159

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 163798-87-6
표준 SMILES: CC(C)(C)OC(=O)n1c(CCl)nc2ccccc21
InChIKey: YNZUHDHIWWRGOR-UHFFFAOYSA-N
분자식: C13H15ClN2O2
평균 분자량: 266.72 g/mol
단동위원소 질량: 266.0822054

이름 및 식별자

우선 이름: tert-Butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate
IUPAC: tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate
현지명: tert-부틸2-(클로로메틸)-1H-벤즈이미다졸-1-카르복실레이트
영어명: tert-butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate
분자식: C13H15ClN2O2
분자량: 266.72

이름 및 동의어

163798-87-6TERT-BUTYL 2-(CHLOROMETHYL)-1H-BENZIMIDAZOLE-1-CARBOXYLATEDTXSID60578679RefChem:383172DTXCID80529446tert-Butyl 2-(chloromethyl)-1H-benzo[d]imidazole-1-carboxylateMFCD10697638tert-butyl 2-(chloromethyl)benzimidazole-1-carboxylate1H-Benzimidazole-1-carboxylic acid, 2-(chloromethyl)-, 1,1-dimethylethyl ester1-Boc-2-(chloromethyl)benzimidazole1-(tert-butoxycarbonyl)-2-(chloromethyl)benzimidazole1-(tert-Butoxycarbonyl)-2-(chloromethyl)-benzimidazole

이름 더 보기

tert-부틸2-(클로로메틸)-1H-벤즈이미다졸-1-카르복실레이트tert-butyl 2-(chloromethyl)-1H-benzimidazole-1-carbotert-butyl 2-(chloromethyl)-1H-1,3-benzodiazole-1-carboxylateTert-butyl-2 - (chloromethyl) - 1H-benzimidazole-1-carboxylate tert-butyl ester

1,1-dimethylethyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate1-Boc-2-chloromethylbenzimidazoletert-butyl2-(chloromethyl)-1H-benzo[d]imidazole-1-carboxylateT7JR65BH6Jn-boc-chloromethylbenzimidazoleSCHEMBL368032N-BOC-chloromethyl benzimidazoleYNZUHDHIWWRGOR-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 163798-87-6
PubChem CID: 15829159
DTXSID: DTXSID60578679
UNII: T7JR65BH6J

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 44.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 18
형식 전하: 0
복잡도: 317

물리화학적 성질

끓는 점: 377.6 · 377.6±44.0 °C(Predicted)
밀도: 1.23 · 1.23±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 2.01 · 2.01±0.10(Predicted)
InChI: InChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-10-7-5-4-6-9(10)15-11(16)8-14/h4-7H,8H2,1-3H3
InChIKey: YNZUHDHIWWRGOR-UHFFFAOYSA-N
SMILES: C1(CCl)N(C(OC(C)(C)C)=O)C2=CC=CC=C2N=1