7-Hydroxyflavone (HCID 5281894)

이름 및 식별자

우선 이름: 7-Hydroxyflavone
IUPAC: 7-hydroxy-2-phenylchromen-4-one
영어명: 7-Hydroxyflavone
분자식: C15H10O3
분자량: 238.24

이름 및 동의어

7-Hydroxyflavone6665-86-77-Hydroxy-2-phenyl-4H-chromen-4-one7-hydroxy-2-phenylchromen-4-one4H-1-Benzopyran-4-one, 7-hydroxy-2-phenyl-7-Hydroxy-2-phenyl-4-benzopyrone7-Hydroxy-2-phenyl-chromen-4-oneNSC-942587-hydroxy flavoneCHEBI:2268ZE72458E4LDTXSID3022328

이름 더 보기

NSC 942587-hydroxyone4]cycloocta[113-tetramethoxy-67-dimethylbenzo[3HYDROXYFLAVONE, 7-7-Hydroxyflavone>TIMTEC-BB SBB0059217-Hydroxyflavone,98%

RefChem:546585DTXCID602328229-705-32-Phenyl-chromen-4-oneFlavone, 7-hydroxy-MFCD000068354H-1-Benzopyran-4-one, 7-hydroxy-7-Hydroxy-2-phenyl-4H-1-benzopyran-4-one

데이터베이스 식별자

CAS: 6665-86-7
PubChem CID: 5281894
DTXSID: DTXSID3022328
ChEMBL: CHEMBL276915
ChEBI: CHEBI:2268
UNII: ZE72458E4L
EC Number: 229-705-3
Nikkaji: J3.305.341J、J46.306J

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 18
형식 전하: 0
복잡도: 355

실험 및 물리화학적 성질

Collision Cross Section · 2건

170.42 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；148.23 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；144.98 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

148.9 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 245 · 245-247 °C (lit.)
끓는 점: 320.83 °C · 320.83°C (rough estimate)
밀도: 1.34 · 1.340±0.06 g/cm3 (20 ºC 760 Torr)
굴절률: 1.574 · 1.5740 (estimate)
수용성: 물에 불용성
용해도: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
물리적 상태: powder to crystal
산도 계수 (pKa): 7.02 · 7.02±0.40(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 194089 · 194089
InChI: 1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
SMILES: Oc1ccc2C(=O)C=C(Oc2c1)c3ccccc3
LogP: 3.62 · 3.620

화학적 성질

off-white crystals

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

안전 데이터

wgk: 3
HS 번호: 29329990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/Metabolites7-Hydroxyflavone has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid.