(3,4-Difluorophenyl)acetic acid

HCID 69571

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 658-93-5
표준 SMILES: O=C(O)Cc1ccc(F)c(F)c1
InChIKey: YCAKYFIYUHHCKW-UHFFFAOYSA-N
분자식: C8H6F2O2
평균 분자량: 172.13 g/mol
단동위원소 질량: 172.03358587

개요

structure in first source

이름 및 식별자

우선 이름: (3,4-Difluorophenyl)acetic acid
IUPAC: 2-(3,4-difluorophenyl)acetic acid
영어명: 3,4-Difluorophenylacetic acid
분자식: C8H6F2O2
분자량: 172.13

이름 및 동의어

3,4-Difluorophenylacetic acid658-93-5(3,4-difluorophenyl)acetic acidDTXSID502159857J37J4W2L6RefChem:4860403,4-DFAADTXCID80138476211-527-22-(3,4-difluorophenyl)acetic acidBenzeneacetic acid, 3,4-difluoro-MFCD00010002

이름 더 보기

Acid 3,4-difluoroRARECHEM AL BO 02502-flurobenzyl alcoholSitagliptin Impurity 1203,4-DifluorophenylaceticAcid>3,4-Difluorophenylaceticacid98%3,4-Difluorophenylacetic acid 98%

3,4-DIFLUOROBENZENEACETIC ACIDEINECS 211-527-2SCHEMBL154429(3,4-difluoro-phenyl)-acetic acidSBB063735STK8915503,4-Difluorophenylacetic acid, 98%AKOS001476246

데이터베이스 식별자

CAS: 658-93-5
PubChem CID: 69571
DTXSID: DTXSID50215985
UNII: 7J37J4W2L6
EC Number: 211-527-2
Nikkaji: J205.954A

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 37.3 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: 46 · 46-50 °C (lit.)
끓는 점: 219 °C · 219°C (rough estimate)
밀도: 1.301 · 1.3010 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystaline
산도 계수 (pKa): 4.06 · 4.06±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 2577768 · 2577768
InChI: 1S/C8H6F2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey: YCAKYFIYUHHCKW-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(F)c(F)c1
NIST: 3 · 3,4-Difluorophenylacetic acid(658-93-5)

화학적 성질

beige crystalline needles

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 47 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
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

일반 설명The separation of five positional isomers from 3,4-difluorophenylacetic acid has been investigated using normal- and reversed-phase HPLC, capillary zone electrophoresis, gas chromatography and supercritical fluid chromatography.