CAS 1603-79-8 Ethyl benzoylformate (HCID 15349)

개요

Ethyl phenylglyoxylate is the ethyl ester of phenylglyoxylic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is functionally related to a phenylglyoxylic acid.

이름 및 식별자

우선 이름: Ethyl benzoylformate
IUPAC: ethyl 2-oxo-2-phenylacetate
영어명: Ethyl benzoylformate
분자식: C10H10O3
분자량: 178.18

이름 및 동의어

ETHYL BENZOYLFORMATE1603-79-8Ethyl phenylglyoxylateEthyl 2-oxo-2-phenylacetateEthyl oxophenylacetateGlyoxylic acid, phenyl-, ethyl esterBenzeneacetic acid, alpha-oxo-, ethyl esterAMN28N4D74AI3-10033NSC-6766DTXSID1061815CHEBI:84260

이름 더 보기

Ethyl oxophenylaRARECHEM AL BI 0384PHENYLETHYLGLYOXYLATEEthyloxophenylacetateEthylα-oxobenzeneacetate

RefChem:139042DTXCID0035162216-504-0ethyl oxo(phenyl)acetateMFCD00009120Phenylglyoxylic acid ethyl esterBenzeneacetic acid, .alpha.-oxo-, ethyl esterethyl 2-oxo-2-phenyl-acetate

데이터베이스 식별자

CAS: 1603-79-8
PubChem CID: 15349
DTXSID: DTXSID1061815
ChEBI: CHEBI:84260
UNII: AMN28N4D74
EC Number: 216-504-0
Nikkaji: J102.635F

물성

구조 계산 물성

XLogP: 2
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 192

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesChemical shift

Physical DescriptionLight yellow or yellow liquid; [Alfa Aesar MSDS]

물리화학적 성질

끓는 점: 138 · 138-139 °C/18 mmHg (lit.)
밀도: 1.122 g/mL · 1.122 g/mL at 25 °C (lit.)
굴절률: 1.515 · 1.515-1.517
인화점: 113 °C · 113 °C
저장 조건: 30 °C · Store below +30°C.
물리적 상태: 액체
Specific Gravity: 1.122 · 1.122
색상: 투명 무색~녹색
수용성: 1143 mg/L · 물에 불용성 1143 mg/L @ 25°C .
InChI: InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey: QKLCQKPAECHXCQ-UHFFFAOYSA-N
SMILES: C1(C=CC=CC=1)C(=O)C(=O)OCC
LogP: 1.974 · 1.974 (est)
NIST: Benzeneacetic acid, «alpha»-oxo-, ethyl ester(1603-79-8)
EPA: Benzeneacetic acid, .alpha.-oxo-, ethyl ester (1603-79-8)

화학적 성질

clear colorless to greenish liquid

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 97.4% (38 of 39) of all reports.

Not Classified

Aggregated GHS information provided per 39 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

Status: Cease Manufacture Update: 21-07-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/12328

Benzeneacetic acid, .alpha.-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29183000
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT
위험 참고 사항: Moisture Sensitive
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzeneacetic acid, .alpha.-oxo-, ethyl ester: ACTIVE

응용 분야

용도Ethyl Benzoylformate is a general chemical reagent used in the preparation of diaminoethanediyl bismethylpyridinium salts for designing recyclable organocatalysts.

일반 설명Enantioselective hydrogenation of ethyl benzoylformate on Pt/Al2O3 modified with dihydrocinchonidine has been studied.

상·하류 제품 정보

상류 원료

질소 옥살산디에틸 브로모벤젠 디에틸에테르 염화 암모늄 마그네슘 2H-1,4-Benzoxazin-2-one, 3-phenyl-Benzene, (2-ethoxyethynyl)-벤젠아세틸클로라이드,알파-옥소-(9CI)2-아미노페놀염산염 에틸디아조페닐아세테이트 에틸(R)-(-)-만델레이트

공급사100 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

추가 설명

정의ChEBI: Ethyl benzoylformate is the ethyl ester of phenylglyoxylic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a phenylglyoxylic acid.

화합물 노트

불러오는 중…

Ethyl benzoylformate

기본 정보

개요