메틸5-포르밀-2-메톡시벤조에이트

Methyl 5-formyl-2-methoxybenzoate

HCID 10856352CAS 78515-16-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cc(C=O)ccc1OC
InChIKey: CNRMXICSYWVJRD-UHFFFAOYSA-N
분자식: C10H10O4
평균 분자량: 194.18 g/mol
단동위원소 질량: 194.0579088

이름 및 식별자

우선 이름: Methyl 5-formyl-2-methoxybenzoate
IUPAC: methyl 5-formyl-2-methoxybenzoate
현지명: 메틸5-포르밀-2-메톡시벤조에이트
영어명: Methyl 5-formyl-2-methoxybenzoate
분자식: C10H10O4
분자량: 194.18

이름 및 동의어

METHYL 5-FORMYL-2-METHOXYBENZOATE78515-16-9DTXSID60446041RefChem:356086DTXCID30396862810-013-0Methyl5-formyl-2-methoxybenzoateMFCD10565654SCHEMBL1505421CS-M31144-methoxy-3-methoxycarbonylbenzaldehydeAC-22887

이름 더 보기

메틸5-포르밀-2-메톡시벤조에이트EOS-61914Methoxy esterEluxadoline int4Eluxadoline Intermediate 35-formyl-2-methoxybenzamide5-Formyl-2-methoxybenzoic Acid Methyl Ester5-Formyl-2-methoxyl-benzoic acid methyl esterEluxadoline: Methyl 5-formyl-2-methoxybenzoate

DS-17501M3327EN300-248462Z1198274857Benzoic acid, 5-formyl-2-methoxy-, methyl esterAMY40860BCP17120FT-0690135

데이터베이스 식별자

CAS: 78515-16-9
PubChem CID: 10856352
DTXSID: DTXSID60446041
EC Number: 810-013-0
Nikkaji: J1.802.431D

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 214

물리화학적 성질

녹는점: 86 · 86-87 °C
끓는 점: 163 · 163-165 °C(Press: 1 Torr)
밀도: 1.191 · 1.191±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C10H10O4/c1-13-9-4-3-7(6-11)5-8(9)10(12)14-2/h3-6H,1-2H3
InChIKey: CNRMXICSYWVJRD-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(C=O)=CC=C1OC

화학적 성질

White to Almost white powder to crystaline; Melting Point 87 °C.

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

안전 데이터

HS 번호: 2918999090

화학 및 산업

응용 분야 · 1건

용도Methyl 5-Formyl-2-methoxybenzoate is an intermediate used to synthesize peroxisome proliferator-activated receptor (PPAR) activators. It is also used to prepare 1,4-bis(3-hydroxycarbonyl-4-hydroxyl)styrylbenzene derivatives as PTP1B inhibitors.