4-클로로로만델산

4-Chloromandelic acid

HCID 10299CAS 492-86-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)C(O)c1ccc(Cl)cc1
InChIKey: BWSFWXSSALIZAU-UHFFFAOYSA-N
분자식: C8H7ClO3
평균 분자량: 186.59 g/mol
단동위원소 질량: 186.00837176

이름 및 식별자

우선 이름: 4-Chloromandelic acid
IUPAC: 2-(4-chlorophenyl)-2-hydroxyacetic acid
영어명: 4-Chloromandelic acid
분자식: C8H7ClO3
분자량: 186.59

이름 및 동의어

4-CHLOROMANDELIC ACIDPara-chloromandelic acidBenzeneacetic acid, 4-chloro-.alpha.-hydroxy-DTXSID30883404Benzeneacetic acid, 4-chloro-alpha-hydroxy-EINECS 207-764-6DL-4-Chloromandelic acidAI3-166484-Chloro-.alpha.-hydroxybenzeneethanoic acidRefChem:98585DTXCID008935954-Chloro-alpha-hydroxybenzeneethanoic acid

이름 더 보기

TIMTEC-BB SBB0083254-Chloromandelic aciPARA-CHLOROMANDELICACID4-Chloromandelicacid,98%4-Chloromandelic acid,95%DL-P-CHLORO MANDELIC ACIDP-CHLORO-DL-MANDELIC ACID

207-764-6BWSFWXSSALIZAU-UHFFFAOYSA-N492-86-42-(4-chlorophenyl)-2-hydroxyacetic acidp-Chloromandelic acid4-Chloro-DL-mandelic acid7138-34-3(4-Chlorophenyl)(hydroxy)acetic acid

데이터베이스 식별자

CAS: 492-86-4、7138-34-3
PubChem CID: 10299
DTXSID: DTXSID30883404
ChEMBL: CHEMBL3247382
EC Number: 207-764-6、679-590-2
Nikkaji: J182.241A

물성

구조 계산 물성

XLogP: 1.2
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: 164

실험 및 물리화학적 성질

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Collision Cross Section135.63 Å² [M-H]-

물리화학적 성질

녹는점: 114 · 114-118 °C
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: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.14 · 3.14±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 밝은 노란색
BRN: 1567759 · 1567759
InChI: InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKey: BWSFWXSSALIZAU-UHFFFAOYSA-N
SMILES: C(C1C=CC(Cl)=CC=1)(O)C(=O)O
EPA: 4 · Benzeneacetic acid, 4-chloro-.alpha.-hydroxy- (492-86-4)

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

유해성 정보

Hazard Classes and Categories · 2건

Acute Tox. 4 (28.6%)

Skin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29181990
risk_code: 36/37/38-22
hazard_code: Xi
safety_code: 22-24/25-36-26-37/39
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationBenzeneacetic acid, 4-chloro-.alpha.-hydroxy-: ACTIVE

응용 분야 · 1건

용도4-Chloromandelic acid has been used as a catalyst for Michael Addition of 2-(1-Ethylpropoxy)acetaldehyde to N-[(1Z)-2-Nitroethenyl]acetamide. As well, it has been used as a nucleation inhibitor for dutch resolution for diastereomers of racemic 3-methoxyphenylethylamine with chiral mandelic acid.