메틸3-플루오로벤조에이트

Benzoic acid, 3-fluoro-, methyl ester

HCID 521184CAS 455-68-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cccc(F)c1
InChIKey: YXZNVLYXBIIIOB-UHFFFAOYSA-N
분자식: C8H7FO2
평균 분자량: 154.14 g/mol
단동위원소 질량: 154.04300762

이름 및 식별자

우선 이름: Benzoic acid, 3-fluoro-, methyl ester
IUPAC: methyl 3-fluorobenzoate
현지명: 메틸3-플루오로벤조에이트
영어명: METHYL 3-FLUOROBENZOATE
분자식: C8H7FO2
분자량: 154.14

이름 및 동의어

Methyl 3-fluorobenzoatebenzoic acid, 3-fluoro-, methyl ester3-Fluorobenzoic acid, methyl ester3-F-C6H4-COOCH3DTXSID00334579RefChem:118403DTXCID10285669InChI=1/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1HYXZNVLYXBIIIOB-UHFFFAOYSA-N455-68-53-fluorobenzoic acid methyl esterMFCD03094302

이름 더 보기

메틸3-플루오로벤조에이트RARECHEM AL BF 0054Inter-fluorobenzoateMethyl m-fluorobenzoateMethyl3-fluorobenzoate97%FluorbenzoesuremethylesterMethyl 3-fluorobenzoate, 95+%3-fluoro-Benzoic acid methyl ester (9CI ACI)

Methyl 3-fluorobenzoate #AB9708AKOS008904748CS-W019585PS-8879EN300-140895methyl m-fluoAMY10434

데이터베이스 식별자

CAS: 455-68-5
PubChem CID: 521184
DTXSID: DTXSID00334579
ChEMBL: CHEMBL4570506
EC Number: 610-262-3
Nikkaji: J343.866J

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

Kovats Retention Index1074

물리화학적 성질

녹는점: -10 °C · -10 °C
끓는 점: 194 · 194-195 °C
밀도: 1.171 · 1.171±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 아세톤, DMSO, 에틸아세테이트에 용해됨
물리적 상태: 무색 액체
InChI: 1S/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey: YXZNVLYXBIIIOB-UHFFFAOYSA-N
SMILES: O=C(OC)C1=CC=CC(F)=C1

화학적 성질

Colourless Liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H227 (33.3%): Combustible liquid [Warning Flammable liquids]；H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, 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.；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 CategoriesFlam. Liq. 4 (33.3%)；Acute Tox. 3 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；STOT SE 3 (66.7%)

안전 데이터

HS 번호: 2916310090
hazard_code: T
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도3-Fluorobenzoic Acid Methyl Ester (cas# 455-68-5) is a compound useful in organic synthesis.

상·하류 제품 정보

상류 원료

하류 제품

METHYL 5-FLUORO-2-HYDROXYBENZOATE 메틸2-플루오로-3-니트로벤조에이트 3-Fluorobenzyl alcohol 안식향산메틸 Pinacol

공급사50 곳

常州帝通化工有限公司+86-0519-88298848 · [email protected]

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

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