Methyl 4-fluorobenzoate

HCID 67878CAS 403-33-8

기본 정보

표준 SMILES: COC(=O)c1ccc(F)cc1
InChIKey: MSEBQGULDWDIRW-UHFFFAOYSA-N
분자식: C8H7FO2
평균 분자량: 154.14 g/mol
단동위원소 질량: 154.04300768

이름 및 식별자

우선 이름: Methyl 4-fluorobenzoate
IUPAC: methyl 4-fluorobenzoate
영어명: Methyl 4-fluorobenzoate
분자식: C8H7FO2
분자량: 154.14

이름 및 동의어

Methyl 4-fluorobenzoate403-33-8Methyl p-fluorobenzoateBenzoic acid, 4-fluoro-, methyl esterEINECS 206-956-74-F-C6H4-COOCH3DTXSID40193309p-Fluorobenzoic acid, methyl ester4-Fluorobenzoic acid, methyl esterNSC 102770Benzoic acid, p-fluoro-, methyl esterRefChem:157613

이름 더 보기

ASISCHEM P32019For fluorobenzoateRARECHEM AL BF 0076Methyl 4-fluorobenzoMethyl-4-fluorbenzoatmethyl 4-flurobenzoate4-FLUOROMETHYL BENZOATE

DTXCID00115800206-956-7InChI=1/C8H7FO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1HMSEBQGULDWDIRW-UHFFFAOYSA-N4-Fluorobenzoic Acid Methyl EsterMethyl 4-Fluorobenzoic AcidMETHYL4-FLUOROBENZOATEMFCD00017959

데이터베이스 식별자

CAS: 403-33-8
PubChem CID: 67878
DTXSID: DTXSID40193309
UNII: C86J6UCY6P
EC Number: 206-956-7
Nikkaji: J213.658I

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: 139

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.28

물리화학적 성질

녹는점: 4.5 °C · 4.5 °C
끓는 점: 90 · 90-92 °C/20 mmHg (lit.)
밀도: 1.192 g/mL · 1.192 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.494(lit.)
인화점: 172 °F · 172 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 투명 무색
Specific Gravity: 1.201 · 1.201.192
BRN: 2085925 · 2085925
InChI: InChI=1S/C8H7FO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey: MSEBQGULDWDIRW-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(F)C=C1
NIST: 4 · 4-F-C6H4-COOCH3(403-33-8)

화학적 성질

Colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (85.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (85.4%)

안전 데이터

wgk: 2
ridadr: NA1993
HS 번호: 29163990
risk_code: 22-37/38-41-36/38
hazard_code: Xn,T,Xi
safety_code: 26-36/39-36
위험 등급: IRRITANT
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Methyl 4-fluorobenzoate can be used in the synthesis of trisubstituted imidazole derivatives containing a 4-fluorophenyl group, a pyrimidine ring, and a CN- or CONH2-substituted benzyl moiety.