3,5-Difluorophenylacetic acid

HCID 145424CAS 105184-38-1

기본 정보

표준 SMILES: O=C(O)Cc1cc(F)cc(F)c1
InChIKey: IGGNSAVLXJKCNH-UHFFFAOYSA-N
분자식: C8H6F2O2
평균 분자량: 172.13 g/mol
단동위원소 질량: 172.03358587

이름 및 식별자

우선 이름: 3,5-Difluorophenylacetic acid
IUPAC: 2-(3,5-difluorophenyl)acetic acid
영어명: 3,5-Difluorophenylacetic acid
분자식: C8H6F2O2
분자량: 172.13

이름 및 동의어

3,5-Difluorophenylacetic acid105184-38-1DTXSID40146996RefChem:486854DTXCID3069487626-119-32-(3,5-difluorophenyl)acetic acid(3,5-difluorophenyl)acetic acidMFCD000103163,5-DifluorophenylaceticacidBenzeneacetic acid, 3,5-difluoro-Benzeneaceticacid, 3,5-difluoro-

이름 더 보기

TIMTEC-BB SBB006660RARECHEM AL BO 06313,5-Difluorophenylac3,5-Difluorobenzeneaceticacid3,5-DifluorophenylaceticAcid>3,5-Difluorophenylaceticacid99%3,5-Difluorophenylacetic acid 99%

(3,5-difluoro-phenyl)-acetic acidSCHEMBL85123,5difluorophenylacetic acid3,5 difluorophenylacetic acid3,5-difluorophenyl acetic acidorb30316053,5-di-fluoro-phenyl acetic acidFr12158

데이터베이스 식별자

CAS: 105184-38-1
PubChem CID: 145424
DTXSID: DTXSID40146996
EC Number: 626-119-3
Nikkaji: J905.523A

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: 162

물리화학적 성질

녹는점: 68 · 68-70 °C (lit.)
끓는 점: 219 °C · 219°C (rough estimate)
밀도: 1.301 · 1.3010 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.9 · 3.90±0.10(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 3605064 · 3605064
InChI: InChI=1S/C8H6F2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
InChIKey: IGGNSAVLXJKCNH-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC(F)=CC(F)=C1

화학적 성질

light yellow crystalline powder

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 52 reports by companies from 11 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: 26-36-36/37/39-22-22/26/36/37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3,5-Difluorophenylacetic acid has been used in the synthesis of:N-[N-(3,5-difluorophenylacetyl)-L-alanyl]-L-phenylglycine tert-butyl esterN-acylalanine

일반 설명3,5-Difluorophenylacetic acid is an important pharmaceutical intermediate.