tert-부틸2-포르밀-1H-피롤-1-카르복실레이트

tert-Butyl 2-formyl-1H-pyrrole-1-carboxylate

HCID 5057005

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 161282-57-1
표준 SMILES: CC(C)(C)OC(=O)n1cccc1C=O
InChIKey: NSHLHMBABZKJHP-UHFFFAOYSA-N
분자식: C10H13NO3
평균 분자량: 195.21 g/mol
단동위원소 질량: 195.08954328

이름 및 식별자

우선 이름: tert-Butyl 2-formyl-1H-pyrrole-1-carboxylate
IUPAC: tert-butyl 2-formylpyrrole-1-carboxylate
현지명: tert-부틸2-포르밀-1H-피롤-1-카르복실레이트
영어명: tert-Butyl 2-formyl-1H-pyrrole-1-carboxylate
분자식: C10H13NO3
분자량: 195.22

이름 및 동의어

161282-57-1TERT-BUTYL 2-FORMYL-1H-PYRROLE-1-CARBOXYLATEDTXSID30407861RefChem:383223DTXCID80358713N-Boc-pyrrole-2-carboxaldehydeTert-butyl 2-formylpyrrole-1-carboxylateMFCD030862201-Boc-pyrrole-2-carboxaldehyde2-Formyl-pyrrole-1-carboxylic acid tert-butyl esterTert-butyl2-formyl-1H-pyrrole-1-carboxylate1H-Pyrrole-1-carboxylic acid, 2-formyl-, 1,1-dimethylethyl ester

이름 더 보기

tert-부틸2-포르밀-1H-피롤-1-카르복실레이트1-Boc-2-formyl-1H-pyrrole1-Boc-pyrrole-2-carboxaldehyde, 98%3-tert-butyl-2-forMyl-1H-pyrrole-1-carboxylate2-formyl-1-pyrrolecarboxylic acid tert-butyl ester2-Formylpyrrole-1-carboxylic acid tert-butyl esterN-(1,1-Dimethylethoxycarbonyl)pyrrole-2-carboxaldehyde

CS-0054074N-tert-Butyloxycarbonylpyrrole-2-carboxaldehydeP102451-Boc-1H-pyrrole-2-carbaldehydeAM100323N-Boc-pyrrole-2-carbaldehydeSCHEMBL1960653NSHLHMBABZKJHP-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 161282-57-1
PubChem CID: 5057005
DTXSID: DTXSID30407861
EC Number: 690-599-0
Nikkaji: J1.703.029I

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 48.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 232

물리화학적 성질

녹는점: 50 · 50-52 °C
끓는 점: 292 °C · 292 °C
밀도: 1.08 · 1.08
인화점: 130 °C · 130 °C
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: solid
산도 계수 (pKa): -10.18 · -10.18±0.70(Predicted)
InChI: 1S/C10H13NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h4-7H,1-3H3
InChIKey: NSHLHMBABZKJHP-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cccn1C(=O)OC(C)(C)C

안전 및 규제

GHS 분류

GHS Classification · 4건

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.