메틸2-FLUORO-4-HYDROXYBENZOATE

Methyl 2-fluoro-4-hydroxybenzoate

HCID 22463192

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 197507-22-5
표준 SMILES: COC(=O)c1ccc(O)cc1F
InChIKey: WYSPMXSNCAFCFV-UHFFFAOYSA-N
분자식: C8H7FO3
평균 분자량: 170.14 g/mol
단동위원소 질량: 170.03792224

이름 및 식별자

우선 이름: Methyl 2-fluoro-4-hydroxybenzoate
IUPAC: methyl 2-fluoro-4-hydroxybenzoate
현지명: 메틸2-FLUORO-4-HYDROXYBENZOATE
영어명: Methyl 2-fluoro-4-hydroxybenzoate
분자식: C8H7FO3
분자량: 170.14

이름 및 동의어

METHYL 2-FLUORO-4-HYDROXYBENZOATE197507-22-5DTXSID60625798RefChem:354259DTXCID80576551815-187-1BENZOIC ACID, 2-FLUORO-4-HYDROXY-, METHYL ESTER2-FLUORO-4-HYDROXYBENZOIC ACID METHYL ESTERMFCD090382822-fluoro-4-hydroxy-benzoic acid methyl estermethyl 2-fluoro-4-hydroxy-benzoateMethyl2-Fluoro-4-hydroxybenzoate

이름 더 보기

메틸2-FLUORO-4-HYDROXYBENZOATEMethyl2-fluoro-4-hydroxybenzoate,98%Methyl 2-fluoro-4-hydroxybenzoate 98%

SCHEMBL177038Methyl-2-fluoro4-hydroxybenzoatemethyl-2-fluoro-4-hydroxybenzoateWYSPMXSNCAFCFV-UHFFFAOYSA-Nmethyl 2-fluoro-4-hydroxybenzoate;CL8539AKOS006331908CS-W008400

데이터베이스 식별자

CAS: 197507-22-5
PubChem CID: 22463192
DTXSID: DTXSID60625798
EC Number: 815-187-1

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

물리화학적 성질

끓는 점: 287 ℃ · 287℃
밀도: 1.309 · 1.309
인화점: 127 ℃ · 127℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 결정성 분말
산도 계수 (pKa): 7.36 · 7.36±0.18(Predicted)
색상: Off white to faint gold
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C8H7FO3/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4,10H,1H3
InChIKey: WYSPMXSNCAFCFV-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C=C1F

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 10 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 2918290090

화학 및 산업

응용 분야 · 1건

용도Methyl 2-fluoro-4-hydroxybenzoate can be used in the preparation of compounds, with the ability to inhibit cytosolic phospholipase A2α. It is also an intermediate in the synthesis of 3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl) -4-isoxazolecarboxylic acid methyl ester (F591865).