2-플루오로페닐아세트산

Benzeneacetic acid, 2-fluoro-

HCID 67979CAS 451-82-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)Cc1ccccc1F
InChIKey: RPTRFSADOICSSK-UHFFFAOYSA-N
분자식: C8H7FO2
평균 분자량: 154.14 g/mol
단동위원소 질량: 154.04300768

이름 및 식별자

우선 이름: Benzeneacetic acid, 2-fluoro-
IUPAC: 2-(2-fluorophenyl)acetic acid
현지명: 2-플루오로페닐아세트산
영어명: 2-Fluorophenylacetic acid
분자식: C8H7FO2
분자량: 154.14

이름 및 동의어

2-Fluorophenylacetic acido-Fluorophenylacetic acidBenzeneacetic acid, 2-fluoro-Acetic acid, (o-fluorophenyl)-AI3-52626NSC 401EINECS 207-196-9DTXSID1060007RefChem:562841DTXCID6040379207-196-9451-82-1

이름 더 보기

2-플루오로페닐아세트산O-fluorine acidRARECHEM AL BO 01102-Fluorophenylacetico-flurophenylacetic acid2-Fluorphenylessigsaeure2-fluoro-benzeneaceticaci2-fluoro-benzeneacetic acid2-Fluorophenylaceticacid97%

2-(2-fluorophenyl)acetic acidMFCD000043152-fluorobenzeneacetic acid(2-fluorophenyl)acetic acidX2W3C5ER3N2Fluorophenylacetic acidBDBM16422NSC-401

데이터베이스 식별자

CAS: 451-82-1
PubChem CID: 67979
DTXSID: DTXSID1060007
UNII: X2W3C5ER3N
EC Number: 207-196-9
Nikkaji: J196.148I

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

물리화학적 성질

녹는점: 60 · 60-62 °C (lit.)
끓는 점: 203.5 °C · 203.5°C (rough estimate)
밀도: 1.185 · 1.1850 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.01 · 4.01±0.10(Predicted)
색상: 회백색
BRN: 775955 · 775955
InChI: InChI=1S/C8H7FO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: RPTRFSADOICSSK-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC=C1F
NIST: O-fluorophenylacetic acid(451-82-1)
EPA: 2 · Benzeneacetic acid, 2-fluoro- (451-82-1)

화학적 성질

white to off-white shiny crystals or crystalline

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163990
risk_code: 38-36/37/38
hazard_code: Xi
safety_code: 22-24/25-36/37/39-27-26
위험 등급: IRRITANT
F 고인화성물질: 13
Hazard Classifications: Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzeneacetic acid, 2-fluoro-: ACTIVE

응용 분야 · 2건

용도2-Fluorophenylacetic acid was used: in the synthesis of thiazolino[3,2-c]pyrimidin-5,7-diones and N-[2-(3,4-dichlorophenyl)-ethyl]-N′-[2-(2-fluorophenyl)-ethyl]-ethane-1,2-diamineas chiral derivatizing agent for determination of enantiomeric composition of chiral, nonracemic compounds by 19F NMR spectroscopy

일반 설명2-Fluorophenylacetic acid is chiral derivatizing agent for determination of enantiomeric composition of chiral, nonracemic compounds by 19F NMR spectroscopy.