Ethanone, 1-phenyl-, dihydroxy deriv.

HCID 99611

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1075-06-5
표준 SMILES: O=C(c1ccccc1)C(O)O
InChIKey: NBIBDIKAOBCFJN-UHFFFAOYSA-N
분자식: C8H8O3
평균 분자량: 152.15 g/mol
단동위원소 질량: 152.04734412

이름 및 식별자

우선 이름: Ethanone, 1-phenyl-, dihydroxy deriv.
IUPAC: 2,2-dihydroxy-1-phenylethanone
영어명: Phenylglyoxal monohydrate
분자식: C8H8O3
분자량: 152.15

이름 및 동의어

2,2-Dihydroxy-1-phenylethan-1-oneDioxyacetophenoneDihydroxy 1-phenylethanoneDTXSID501032251Ethanone, 1-phenyl-, dihydroxy deriv.RefChem:592531DTXCID501324208626-958-52,2-Dihydroxy-1-phenylethanone2,2-Dihydroxy-1-phenyl-ethanoneEthanone, 2,2-dihydroxy-1-phenyl-Acetophenone, 2,2-dihydroxy-

이름 더 보기

PHENYLGLYOXALPHENYLGLYOXAL HYDRATE2,2-dihydroxy-acetophenonPhenylglyoxal hydrate 97%2,2-dihydroxyacetophenonePhenylglyoxal monohydrateP-PHENYLGLYOXAL MONOHYDRATE

NSC-249825alpha,alpha-DihydroxyacetophenonePhenylglyoxalhydrateBRN 24377416A8BDX43XDSCHEMBL157066orb1303671SCHEMBL1714628

데이터베이스 식별자

CAS: 1075-06-5、28631-86-9
PubChem CID: 99611
DTXSID: DTXSID501032251
UNII: 6A8BDX43XD
EC Number: 626-958-5
Nikkaji: J888.400E

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 136

물리화학적 성질

녹는점: 76 · 76-79 °C(lit.)
끓는 점: 142 °C125 · 142 °C125 mm Hg(lit.)
밀도: 1.1603 · 1.1603 (rough estimate)
굴절률: 1.512 · 1.5120 (estimate)
인화점: 142 °C/125mm · 142°C/125mm
저장 조건: Sealed in dry,Room Temperature
용해도: 95 % · 95% 에탄올: 용해성 5%, 투명하거나 매우 약간 흐릿함, 무색 내지 연황색
산도 계수 (pKa): 10.97 · 10.97±0.41(Predicted)
물리적 상태: 가루
색상: 흰색에서 밝은 노란색 또는 분홍빛이 도는
수용성: 물과 부분적으로 섞임.
BRN: 1854721 · 1854721
InChI: 1S/C8H6O2.H2O/c9-6-8(10)7-4-2-1-3-5-7;/h1-6H;1H2
InChIKey: YQBLQKZERMAVDO-UHFFFAOYSA-N
SMILES: [H]O[H].[H]C(=O)C(=O)c1ccccc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
rtecs: MD3260000
독성: mouse,LD50,oral,500mg/kg (500mg/kg),Journal of Medicinal and Pharmaceutical Chemistry. Vol. 1, Pg. 365, 1959.
HS 번호: 2914.40.4000
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 22-26-36
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

응용 분야 · 1건

용도Phenylglyoxal monohydrate was used to modify pig muscle carbonic anhydraseIII and as a specific reagent for arginine groups. It was also used to prepare pyrrolinone and furan derivatives and as as a chemiluminescent reagent for the determination of purines.