2-히드록시페닐아세트산
(2-Hydroxyphenyl)acetic acid
기본 정보
- CAS
614-75-5- 표준 SMILES
O=C(O)Cc1ccccc1O- InChIKey
CCVYRRGZDBSHFU-UHFFFAOYSA-N- 분자식
- C8H8O3
- 평균 분자량
- 152.15 g/mol
- 단동위원소 질량
- 152.04734411
개요
(2-hydroxyphenyl)acetic acid is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria. It has a role as a mouse metabolite and a human metabolite. It is a member of phenols and a hydroxy monocarboxylic acid. It is functionally related to an acetic acid and a phenol. It is a conjugate acid of a (2-hydroxyphenyl)acetate.
이름 및 식별자
- 우선 이름
- (2-Hydroxyphenyl)acetic acid
- IUPAC
- 2-(2-hydroxyphenyl)acetic acid
- 현지명
- 2-히드록시페닐아세트산
- 영어명
- 2-Hydroxyphenylacetic acid
- 분자식
- C8H8O3
- 분자량
- 152.15
이름 및 동의어
2-Hydroxyphenylacetic acid614-75-5(2-Hydroxyphenyl)acetic acid2-Hydroxybenzeneacetic acidBenzeneacetic acid, 2-hydroxy-(o-Hydroxyphenyl)acetic acidAcetic acid, (o-hydroxyphenyl)-UK3R9Q59AValpha-hydroxy phenylacetic acidDTXSID1060633NSC-62000CHEBI:28478
이름 더 보기
2-하이드록시페닐아세트산2-히드록시페닐아세트산Glycopyrronium Bromide EP Impurity C2-HPAANSC 620006-APA Impurity 6Valine Impurity 732-Hydroxyphenlacetichydroxyphenylacetateo-Hydroxyphenylacetic2-hydroxyphenylacetate
(2R)-2-oxidanyl-2-phenyl-ethanoic acido-hydroxyphenyl acetic acidRefChem:905769DTXCID3043025210-393-22-(2-hydroxyphenyl)acetic acidO-HYDROXYPHENYLACETIC ACIDortho-Hydroxyphenylacetic acid
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 0.9
- 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
- 144
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
LogP
0.85
1.47
Solubility44 mg/mL
Melting Point145 - 147 °C
Vapor Pressure0.0000555 [mmHg]
Physical Description
Beige powder; [Sigma-Aldrich MSDS]
Solid
Collision Cross Section
130.1 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
130.7 Ų [M-H]-
물리화학적 성질
- 녹는점
- 145 · 145-147 °C (lit.)
- 끓는 점
- 240 °C · 240°C (estimate)
- 밀도
- 1.2143 · 1.2143 (rough estimate)
- 굴절률
- 1.4945 · 1.4945 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 75 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationChemical: Benzeneacetic acid, 2-hydroxy-
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryAn irritant that may cause tissue destruction and serious eye injury on prolonged or repeated exposure; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
독성 정보
Adverse EffectsDermatotoxin - Skin burns.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29182990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- F 고인화성물질
- 10-23
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzeneacetic acid, 2-hydroxy-: ACTIVE
응용 분야
용도2-Hydroxyphenylacetic Acid is an intermediate in the synthesis of atenolol and 3,4-dihydroxyphenylacetic acid.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria.
관련 반응
90건
화합물 노트
불러오는 중…