메틸3-포르밀-4-하이드록시벤조에이트

Benzoic acid, 3-formyl-4-hydroxy-, methyl ester

HCID 212595

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 24589-99-9
표준 SMILES: COC(=O)c1ccc(O)c(C=O)c1
InChIKey: ADSJCWKOKYOJSZ-UHFFFAOYSA-N
분자식: C9H8O4
평균 분자량: 180.16 g/mol
단동위원소 질량: 180.04225874

이름 및 식별자

우선 이름: Benzoic acid, 3-formyl-4-hydroxy-, methyl ester
IUPAC: methyl 3-formyl-4-hydroxybenzoate
현지명: 메틸3-포르밀-4-하이드록시벤조에이트
영어명: Methyl 3-formyl-4-hydroxybenzoate
분자식: C9H8O4
분자량: 180.16

이름 및 동의어

24589-99-9Benzoic acid, 3-formyl-4-hydroxy-, methyl ester5-CarbomethoxysalicylaldehydeMethyl 4-hydroxyisophthalaldehydateBRN 14262124-Hydroxyisophthalaldehyde acid methyl ester4-10-00-03622 (Beilstein Handbook Reference)DTXSID90179335RefChem:118405DTXCID20101826Isophthalaldehydic acid, 4-hydroxy-, methyl ester (6CI,8CI)Methyl 3-formyl-4-hydroxybenzoate

이름 더 보기

메틸3-포르밀-4-하이드록시벤조에이트Methyl 3-forMyl-4-hydroxybenzoate 97%3-Formyl-4-hydroxybenzoesure-methylester3-formyl-4-hydroxy-benzoicacimethylester4-hydroxyisophthalaldehydeacidmethylester4-hydroxy-isophthalaldehydicacimethylester3-formyl-4-hydroxy-Benzoic acid methyl ester (9CI ACI)

3-Formyl-4-hydroxy-benzoic acid methyl esterMFCD01661473CL8555STL185214PS-5864SY0648935-(METHOXYCARBONYL)SALICYLALDEHYDEA877866

데이터베이스 식별자

CAS: 24589-99-9
PubChem CID: 212595
DTXSID: DTXSID90179335
EC Number: 625-799-9
Nikkaji: J414.072I

물성

구조 계산 물성

XLogP: 1.4
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: 80 · 80-84 °C
끓는 점: 299.3 · 299.3±25.0 °C(Predicted)
밀도: 1.31 · 1.310±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 6.56 · 6.56±0.18(Predicted)
색상: 옅은 노랑
InChI: InChI=1S/C9H8O4/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-5,11H,1H3
InChIKey: ADSJCWKOKYOJSZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C(C=O)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
rtecs: DH1421520
HS 번호: 29189900
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26
위험 참고 사항: Harmful
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Methyl 3-Formyl-4-hydroxybenzoate is a useful synthetic intermediate in the synthesis of 1,2-Benzisoxazole-5-carboxylic Acid (B197900). Also a useful synthetic intermediate in the synthesis of Roflumilast (R639700); a selective phosphodiesterase 4 (PDE4) inhibitor and antiasthmatic in the treatment of chronic obstructive pulmonary disease.