(S)-mandelic acid

HCID 439616CAS 17199-29-0
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
O=C(O)[C@@H](O)c1ccccc1
InChIKey
IWYDHOAUDWTVEP-ZETCQYMHSA-N
분자식
C8H8O3
평균 분자량
152.15 g/mol
단동위원소 질량
152.04734412

개요

(S)-mandelic acid is a (2S)-2-hydroxy monocarboxylic acid and a mandelic acid. It is a conjugate acid of a (S)-mandelate. It is an enantiomer of a (R)-mandelic acid.

이름 및 식별자

우선 이름
(S)-mandelic acid
IUPAC
(2S)-2-hydroxy-2-phenylacetic acid
영어명
(S)-(+)-Mandelic acid
분자식
C8H8O3
분자량
152.15

이름 및 동의어

17199-29-0(S)-Mandelic acid(S)-2-Hydroxy-2-phenylacetic acidMandelic acid, (S)-Mandelic acid, L-D-2-Hydroxy-2-phenylacetic acid(S)-alpha-hydroxybenzeneacetic acidL0UMW58G3TCHEBI:32800DTXSID301014792RefChem:906467DTXCID601471549
이름 더 보기
L-mandelateMANDELIC ACI(S)-Hydroxyphenylaceticacid(S)-(+)-ALPHA-HYDROXYPHENYLACETIC ACID(2S)-2-Hydroxy-2-phenylacetic Acid (L-Mandelic Acid)(S)-(+)-MandeL
241-240-8(S)-(+)-Mandelic acidL-mandelic acid(2S)-2-hydroxy-2-phenylacetic acidS-(+)-Mandelic acidL-(+)-MANDELIC ACIDMFCD00004495Atomoxetine EP Impurity E

데이터베이스 식별자

CAS
17199-29-0、90-64-2
PubChem CID
439616
DTXSID
DTXSID301014792
ChEMBL
CHEMBL58910
ChEBI
CHEBI:32800
UNII
L0UMW58G3T
EC Number
241-240-8
Nikkaji
J74.069A

물성

구조 계산 물성

XLogP
0.6
극성 표면적
57.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
11

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids
LogP0.62
Solubility181.0 mg/mL
Melting Point120 - 122 °C
Physical Description · 2건

Off-white or white powder; [Alfa Aesar MSDS]

Solid

Dissociation Constants3.41 (at 25 °C)

물리화학적 성질

녹는점
131 · 131-134 °C(lit.)
끓는 점
234.6 °C · 234.6°C (rough estimate)
밀도
1.341 · 1.3410
굴절률
153.5 ° · 153.5 ° (C=1, H2O)
인화점
190 °C · >190°C
저장 조건
30 °C · Store below +30°C.

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 1.5% (3 of 206) of reports.

Danger

H302 (26.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 206 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzeneacetic acid, .alpha.-hydroxy-, (S)-

Status: Active Update: 07-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27645

(S)-(+)-Mandelic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn irritant that may cause serious eye injury; May cause liver and kidney injury; [Alfa Aesar MSDS] See Mandelic acid.
Hazard Classes and CategoriesAcute Tox. 4 (26.7%)

독성 정보

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29181980
risk_code
36/37/38
hazard_code
Xi
safety_code
22-24/25-37/39-26-36

화학 및 산업

용도 및 제조

UsesUsed as a urinary antiseptic; [Alfa Aesar MSDS]
General Manufacturing InformationBenzeneacetic acid, .alpha.-hydroxy-, (.alpha.S)-: ACTIVE

응용 분야

용도(S)-(+)-Mandelic acid is a versatile reagent used in the resolution of racemates and the preparation of amides, Pharmaceutical Intermediates.

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

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