4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate

HCID 9882147CAS 144163-97-3

기본 정보

표준 SMILES: O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
InChIKey: FTEKBGGQRNJIPQ-UHFFFAOYSA-N
분자식: C11H8N2O5S
평균 분자량: 280.26 g/mol
단동위원소 질량: 280.01539236

이름 및 식별자

우선 이름: 4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate
IUPAC: (4-nitrophenyl) 1,3-thiazol-5-ylmethyl carbonate
영어명: ((5-Thiazolyl)methyl)-(4-nitrophenyl)carbonate
분자식: C11H8N2O5S
분자량: 280.26

이름 및 동의어

4-nitrophenyl 1,3-thiazol-5-ylmethyl carbonateRefChem:525971680-587-3144163-97-3((5-THIAZOLYL)METHYL)-(4-NITROPHENYL)CARBONATE4-Nitrophenyl (thiazol-5-ylmethyl) carbonateThiazolylmethyl-4-nitrophenylcarbonateCarbonic acid, 4-nitrophenyl 5-thiazolylmethyl ester(4-nitrophenyl) thiazol-5-ylmethyl carbonateMFCD09750981C11H8N2O5S(4-nitrophenyl) 1,3-thiazol-5-ylmethyl Carbonate

이름 더 보기

NCTcarbonic acid 4-nitrophenyl 5-thiazolylmethyl esterRitonavir middle 25-(p-NitrophenoxycarbonyloxyMethyl)4-Nitrophenyl 5-thiazolylmethyl carbonate[(5-Thiazol)Methyl]-(4-nitrophenyl)carbonate((5-Thiazolyl)methyl)-(4-nitrophenyl)carbote

4-Nitrophenyl (1,3-thiazol-5-yl)methyl carbonate4-nitrophenyl thiazol-5-ylmethyl carbonateCarbonic acid, 4-nitrophenyl 5-thiazolylmethyl ester; (4-Nitrophenyl) thiazol-5-ylmethyl carbonate; Thiazolylmethyl-4-nitrophenylcarbonateEC 680-587-3SCHEMBL272963DTXSID10432333FTEKBGGQRNJIPQ-UHFFFAOYSA-NAKOS015889239

데이터베이스 식별자

CAS: 144163-97-3
PubChem CID: 9882147
DTXSID: DTXSID10432333
EC Number: 680-587-3
Nikkaji: J3.400.971F

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 122 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 5
무거운 원자 수: 19
형식 전하: 0
복잡도: 328

물리화학적 성질

녹는점: 65 · 65-67°C
끓는 점: 475.3 · 475.3±45.0 °C(Predicted)
밀도: 1.485 · 1.485
저장 조건: 2 · Keep in dark place,Sealed in dry,2-8°C
용해도: 에 용해됨클로로포름, 아세트산에틸 (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 1.86 · 1.86±0.10(Predicted)
색상: 옅은 노랑
InChI: InChI=1S/C11H8N2O5S/c14-11(17-6-10-5-12-7-19-10)18-9-3-1-8(2-4-9)13(15)16/h1-5,7H,6H2
InChIKey: FTEKBGGQRNJIPQ-UHFFFAOYSA-N
SMILES: C(OCC1SC=NC=1)(=O)OC1=CC=C([N+]([O-])=O)C=C1

화학적 성질

Pale-Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.

Warning

H315 (40%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.