(S)-mandelic acid
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기본 정보
- CAS
17199-29-0- 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 물성보충 중
- 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
- 형식 전하
- 0
- 복잡도
- 138
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
LogP0.62
Solubility181.0 mg/mL
Melting Point120 - 122 °C
Physical Description
Off-white or white powder; [Alfa Aesar MSDS]
Solid
Dissociation Constants3.41 (at 25 °C)
Collision Cross Section130.6 Ų [M-H]-
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.
- 용해도
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
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.
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