2-Chloromandelic acid

HCID 97720CAS 10421-85-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)C(O)c1ccccc1Cl
InChIKey: RWOLDZZTBNYTMS-UHFFFAOYSA-N
분자식: C8H7ClO3
평균 분자량: 186.59 g/mol
단동위원소 질량: 186.00837176

개요

structure in first source

이름 및 식별자

우선 이름: 2-Chloromandelic acid
IUPAC: 2-(2-chlorophenyl)-2-hydroxyacetic acid
영어명: 2-Chloromandelic acid
분자식: C8H7ClO3
분자량: 186.59

이름 및 동의어

2-Chloromandelic acid10421-85-9(2-Chlorophenyl)glycolic acidDTXSID101314879RefChem:395681DTXCID30894974233-900-92-(2-chlorophenyl)-2-hydroxyacetic acidMFCD000849622-chloro-mandelic acid(r,s)-2-chloromandelic acidAI3-07572

이름 더 보기

TIMTEC-BB SBB0037052-Chloromandelic acio-chloromandelic acidChloromandelic Acid DL-DL- Chloromandelic acidOrthochloromandelic acid2-Chloromandelic acid,98%

AKOS005265536FS-2456SB44338IDI1_016268DL-2-Chloromandelic acidAC-11515S-2-Chloromandelic Acid(2-chlorophenyl)(hydroxy)acetic acid

데이터베이스 식별자

CAS: 10421-85-9
PubChem CID: 97720
DTXSID: DTXSID101314879
ChEMBL: CHEMBL1253488
EC Number: 233-900-9
Nikkaji: J212.385A

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionPowder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 90 · 90-93 °C(lit.)
끓는 점: 266.91 °C · 266.91°C (rough estimate)
밀도: 1.3245 · 1.3245 (rough estimate)
굴절률: 1.525 · 1.5250 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간, 초음파처리), 메탄올(약간)에 용해됨
물리적 상태: 결정성 분말
산도 계수 (pKa): 3.3 · 3.30±0.10(Predicted)
색상: 흰색에서 연한 크림색
수용성: 물에 매우 잘 녹습니다.
BRN: 2367070 · 2367070
안정성: 흡습성
InChI: InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKey: RWOLDZZTBNYTMS-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1Cl)(O)C(=O)O

화학적 성질

White to pale cream crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 98.2% (55 of 56) of all reports.

Not Classified

Aggregated GHS information provided per 56 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Glycolic acid.

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
HS 번호: 29181990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Chloromandelic acid, is used as a pharmaceutical intermediate as well as in the medicine industry. It is used as a intermediate of clopidrogrel.

일반 설명2-Chloromandelic acid (2-ClMA) is a mandelic acid derivative. A report based on its solid state-NMR, X-ray powder diffraction (XPRD) and Fourier transform infrared spectroscopy (FTIR) data reveals that in solid state 2-ClMA exists as a racemic compound. The study also suggests that the crystals of racemic 2-ClMA belongs the monoclinic space group P21/c. The efficiency of (R)-(+)-N-benzyl-1-phenylethylamine in resolving racemate 2-ClMA has been investigated.