Tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate

HCID 22001352

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 317354-91-9
표준 SMILES: CC(C)(C)OC(=O)N1CC(F)(F)CC1CO
InChIKey: KQLZXWXCBWPDAD-UHFFFAOYSA-N
분자식: C10H17F2NO3
평균 분자량: 237.24 g/mol

이름 및 식별자

우선 이름: Tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
IUPAC: tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
영어명: KQLZXWXCBWPDAD-UHFFFAOYSA-N
분자식: C10H17F2NO3
분자량: 237.24

이름 및 동의어

tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate317354-91-9RefChem:893482863-810-0MFCD162506861-Boc-4,4-difluoro-2-(hydroxymethyl)pyrrolidine(S)-1-Boc-4,4-difluoro-2-(hydroxymethyl)pyrrolidineSCHEMBL703953CHEMBL4530234SCHEMBL19127641SMA35491ZB0714

이름 더 보기

KQLZXWXCBWPDAD-UHFFFAOYSA-NN-Boc-4,4-difluoro-prolinol4,4-Difluoro-2-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl estertert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate - [B86466]1-Pyrrolidinecarboxylic acid, 4,4-difluoro-2-(hydroxymethyl)-, 1,1-dimethylethyl ester

AKOS023091057AT28495PB19295SB20858PS-19425SY409656DB-085381DB-115686

데이터베이스 식별자

CAS: 317354-91-9
PubChem CID: 22001352
ChEMBL: CHEMBL4530234
EC Number: 863-810-0

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 49.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 276

물리화학적 성질

끓는 점: 293.422 · 293.422±40.00 °C(Press: 760.00 Torr)(predicted)
밀도: 1.22 · 1.220±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
산도 계수 (pKa): 14.773 · 14.773±0.10(predicted)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.