CAS 41489-76-3 Methyl 5-Formylsalicylate (HCID 14363598)

기본 정보

CAS: 41489-76-3
표준 SMILES: COC(=O)c1cc(C=O)ccc1O
InChIKey: XJKWVPNWHOCFBR-UHFFFAOYSA-N
분자식: C9H8O4
평균 분자량: 180.16 g/mol
단동위원소 질량: 180.04225874

이름 및 식별자

우선 이름: Methyl 5-Formylsalicylate
IUPAC: methyl 5-formyl-2-hydroxybenzoate
현지명: 메틸5-포르밀-2-하이드록시벤조에이트
영어명: Methyl 5-formyl-2-hydroxybenzoate
분자식: C9H8O4
분자량: 180.16

이름 및 동의어

Methyl 5-FormylsalicylateBenzoic acid, 5-formyl-2-hydroxy-, methyl esterRefChem:817090677-591-2Methyl 5-Formyl-2-hydroxybenzoate41489-76-3MFCD038407845-Formylsalicylic Acid Methyl EsterSCHEMBL853107CS-D1358AKOS006281645AC-1045

이름 더 보기

메틸5-포르밀-2-하이드록시벤조에이트-2-hydroxybenzoatemethyl 85-formylsalicylateMethyl5-Formylsalicylate>Methyl 5-formyl-2-hydroxybenzoate2-Hydroxy-5-formylbenzoic acid methyl esterIsophthalaldehydic acid, 6-hydroxy-, methyl ester

AS-61265SY0023045-Formyl-2-hydroxybenzoic Acid Methyl EsterM2082EN300-1336125-Formyl salicylic acid methyl esterMethyl 2-hydroxy-5-formylbenzoateAMY33526

데이터베이스 식별자

CAS: 41489-76-3
PubChem CID: 14363598
DTXSID: DTXSID90559395
EC Number: 677-591-2
Nikkaji: J414.080J

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 202

물리화학적 성질

녹는점: 79 to · 79.0 to 83.0 °C
끓는 점: 294.5 · 294.5±25.0 °C(Predicted)
밀도: 1.31 · 1.310±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): 7.57 · 7.57±0.18(Predicted)
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C9H8O4/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-5,11H,1H3
InChIKey: XJKWVPNWHOCFBR-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(C=O)=CC=C1O

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.