3,5-Difluoromandelic acid

HCID 588648

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 132741-31-2
표준 SMILES: O=C(O)C(O)c1cc(F)cc(F)c1
InChIKey: PHMLPPFFMSRWBK-UHFFFAOYSA-N
분자식: C8H6F2O3
평균 분자량: 188.13 g/mol
단동위원소 질량: 188.02850049

이름 및 식별자

우선 이름: 3,5-Difluoromandelic acid
IUPAC: 2-(3,5-difluorophenyl)-2-hydroxyacetic acid
영어명: 3,5-Difluoromandelic acid
분자식: C8H6F2O3
분자량: 188.13

이름 및 동의어

3,5-Difluoromandelic acid132741-31-2DTXSID10343273RefChem:91519DTXCID70294353PHMLPPFFMSRWBK-UHFFFAOYSA-N2-(3,5-difluorophenyl)-2-hydroxyacetic acidMFCD00061300Benzeneacetic acid, 3,5-difluoro-alpha-hydroxy-3,5-Difluoromandelic acid, 97%3,5-Difluoromandelicacid(3,5-Difluoro-phenyl)-hydroxy-acetic acid

이름 더 보기

3,5-Difluoromandelic acid 97%3,5-DIFLUOROMANDELIC ACID 98+%S-(+)-3.5-DifluoroMandelic Acid-hydroxy-3,5-difluorophenylacetic acid3,5-DIFLUORO-A-HYDROXYPHENYLACETIC ACIDà-hydroxy-3,5-difluorophenylacetic acid3,5-Difluoro-a-hydroxybenzeneacetic acid3,5-Difluoro-α-hydroxybenzeneacetic acid

Z1203161883(3,5-Difluorophenyl)(hydroxy)acetic acidAM200609152-(3,5-difluorophenyl)-2-hydroxy-acetic acid3,5-difluoro-mandelic acidA806491SCHEMBL851355orb3031307

데이터베이스 식별자

CAS: 132741-31-2
PubChem CID: 588648
DTXSID: DTXSID10343273
EC Number: 670-875-7
Nikkaji: J3.016.605A

물성

구조 계산 물성

XLogP: 1
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 188

물리화학적 성질

녹는점: 135 · 135-139 °C (lit.)
끓는 점: 306.5 · 306.5±37.0 °C(Predicted)
밀도: 1.522 · 1.522±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정질 고체
산도 계수 (pKa): 3.1 · 3.10±0.10(Predicted)
색상: 하얀색
InChI: 1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)
InChIKey: PHMLPPFFMSRWBK-UHFFFAOYSA-N
SMILES: OC(C(O)=O)c1cc(F)cc(F)c1

화학적 성질

White 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 6 reports by companies from 3 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: 29181990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

일반 설명3,5-Difluoromandelic acid is also known as α-hydroxy-3,5-difluorophenylacetic acid. Racemic 3,5-difluoromandelic acid undergoes optical resolution in the presence of (1R,2R)-(-)-pseudoephedrine in isopropanol to afford (S)-form.