메틸4-FLUORO-3-HYDROXYBENZOATE

4-Fluoro-3-hydroxy-benzoic acid methyl ester

HCID 12016892

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 214822-96-5
표준 SMILES: COC(=O)c1ccc(F)c(O)c1
InChIKey: CUGWNEOTLGLGDG-UHFFFAOYSA-N
분자식: C8H7FO3
평균 분자량: 170.14 g/mol
단동위원소 질량: 170.0379223

이름 및 식별자

우선 이름: 4-Fluoro-3-hydroxy-benzoic acid methyl ester
IUPAC: methyl 4-fluoro-3-hydroxybenzoate
현지명: 메틸4-FLUORO-3-HYDROXYBENZOATE
영어명: Methyl 4-fluoro-3-hydroxybenzoate
분자식: C8H7FO3
분자량: 170.14

이름 및 동의어

4-Fluoro-3-hydroxy-benzoic acid methyl esterBenzoic acid, 4-fluoro-3-hydroxy-, methyl esterRefChem:523198606-779-9Methyl 4-Fluoro-3-hydroxybenzoate214822-96-54-Fluoro-3-hydroxybenzoic Acid Methyl EsterMFCD06797457SCHEMBL851097AKOS015914715PS-8703SY050875

이름 더 보기

메틸4-FLUORO-3-HYDROXYBENZOATE4-fluoro-3-hydroxymethyl benzoate2-Fluoro-5-(methoxycarbonyl)phenolMethyl4-Fluoro-3-hydroxybenzoate>Methyl 4-fluoro-3-hydroxybenzoate, 98+%

CS-0188238M1919EN300-1178548Methyl 4-Fluoro-3-hFT-0654614A815409SCHEMBL29433261DTXSID10475881

데이터베이스 식별자

CAS: 214822-96-5
PubChem CID: 12016892
DTXSID: DTXSID10475881
EC Number: 606-779-9
Nikkaji: J3.473.832G

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

녹는점: 89 · 89-91°C
끓는 점: 268.9 · 268.9±20.0 °C(Predicted)
밀도: 1.309 · 1.309±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, stored under nitrogen
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 7.89 · 7.89±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C8H7FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
InChIKey: CUGWNEOTLGLGDG-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(F)C(O)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.