2,6-Difluorophenylacetic acid

HCID 123585CAS 85068-28-6

기본 정보

표준 SMILES: O=C(O)Cc1c(F)cccc1F
InChIKey: FUGDCKXBUZFEON-UHFFFAOYSA-N
분자식: C8H6F2O2
평균 분자량: 172.13 g/mol
단동위원소 질량: 172.03358587

이름 및 식별자

우선 이름: 2,6-Difluorophenylacetic acid
IUPAC: 2-(2,6-difluorophenyl)acetic acid
영어명: 2,6-Difluorophenylacetic acid
분자식: C8H6F2O2
분자량: 172.13

이름 및 동의어

2,6-Difluorophenylacetic acid85068-28-6Benzeneacetic acid, 2,6-difluoro-EINECS 285-289-32,6-Difluorobenzeneacetic acidDTXSID10234132RefChem:445567DTXCID10156623285-289-32-(2,6-difluorophenyl)acetic acid(2,6-Difluorophenyl)acetic acidMFCD00010001

이름 더 보기

Acid 2,6-difluoroTIMTEC-BB SBB006631RARECHEM AL BO 02492,6-DifluorophenylaceticAcid>2,6-Difluorophenylaceticacid97%2,6-Difluorophenylacetic acid,99%2,6-Difluorophenylacetic acid 97%

2,6-Difluorophenylacetic acid, 97%PS-86762,6-Difluoro-benzene acetic acidEN300-100653Q633929372,6-DifluorophenylaceticacidY45QQ4KF4U2-(2,6-difluorophenyl)ace

데이터베이스 식별자

CAS: 85068-28-6
PubChem CID: 123585
DTXSID: DTXSID10234132
UNII: Y45QQ4KF4U
EC Number: 285-289-3
Nikkaji: J236.442E

물성

구조 계산 물성

XLogP: 1.5
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: 100 · 100-102 °C (lit.)
끓는 점: 219 °C · 219°C (rough estimate)
밀도: 1.301 · 1.3010 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.73 · 3.73±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 3650109 · 3650109
InChI: InChI=1S/C8H6F2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey: FUGDCKXBUZFEON-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=C(F)C=CC=C1F
NIST: 2 · 2,6-Difluorophenylacetic acid(85068-28-6)

화학적 성질

white 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.